CAS 875237-68-6 | Methyl 5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate | CAS Number 875237-68-6

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875237-68-6 | Methyl 5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate

CAS No: 875237-68-6 Catalog No: AG00IENQ MDL No:MFCD01076750

Product Description

Catalog Number:

AG00IENQ

Chemical Name:

Methyl 5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate

CAS Number:

875237-68-6

Molecular Formula:

C11H18N2O3S

Molecular Weight:

258.3372

MDL Number:

MFCD01076750

IUPAC Name:

methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

InChI:

InChI=1S/C11H18N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h7-8,10H,2-6H2,1H3,(H2,12,13,15)

InChI Key:

BHEWJAXNLVWPSC-UHFFFAOYSA-N

SMILES:

COC(=O)CCCCC1SCC2C1NC(=O)N2

Properties

Complexity:

311

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

258.104g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

258.336g/mol

Monoisotopic Mass:

258.104g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

92.7A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.7

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501