CAS 101667-97-4 | Thieno[2,3-d]pyrimidine-6-carboxylic acid, 1,4-dihydro-5-methyl-4-oxo- | CAS Number 101667-97-4

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101667-97-4 | Thieno[2,3-d]pyrimidine-6-carboxylic acid, 1,4-dihydro-5-methyl-4-oxo-

CAS No: 101667-97-4 Catalog No: AG000541 MDL No:MFCD00463620

Product Description

Catalog Number:

AG000541

Chemical Name:

Thieno[2,3-d]pyrimidine-6-carboxylic acid, 1,4-dihydro-5-methyl-4-oxo-

CAS Number:

101667-97-4

Molecular Formula:

C8H6N2O3S

Molecular Weight:

210.2098

MDL Number:

MFCD00463620

IUPAC Name:

5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

InChI:

InChI=1S/C8H6N2O3S/c1-3-4-6(11)9-2-10-7(4)14-5(3)8(12)13/h2H,1H3,(H,12,13)(H,9,10,11)

InChI Key:

CYNGLBSDKJIAOD-UHFFFAOYSA-N

SMILES:

OC(=O)c1sc2c(c1C)c(=O)nc[nH]2

NSC Number:

723454

Properties

Complexity:

318

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

210.01g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

210.207g/mol

Monoisotopic Mass:

210.01g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

107A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.9

Literature

Title	Journal
Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.	Journal of medicinal chemistry 20160324
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101