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132605-09-5 | Benzo[b]thiophene-3-carboxylic acid, 2-[[(ethylamino)thioxomethyl]amino]-4,5,6,7-tetrahydro-4-methyl-, ethyl ester
CAS No: 132605-09-5 Catalog No: AG0010W5 MDL No:
Product Description
Catalog Number:
AG0010W5
Chemical Name:
Benzo[b]thiophene-3-carboxylic acid, 2-[[(ethylamino)thioxomethyl]amino]-4,5,6,7-tetrahydro-4-methyl-, ethyl ester
CAS Number:
132605-09-5
Molecular Formula:
C15H22N2O2S2
Molecular Weight:
326.4774
IUPAC Name:
ethyl 2-(ethylcarbamothioylamino)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
InChI:
InChI=1S/C15H22N2O2S2/c1-4-16-15(20)17-13-12(14(18)19-5-2)11-9(3)7-6-8-10(11)21-13/h9H,4-8H2,1-3H3,(H2,16,17,20)
InChI Key:
MGKVJBLRZFSFPY-UHFFFAOYSA-N
SMILES:
CCNC(=S)Nc1sc2c(c1C(=O)OCC)C(C)CCC2
Properties
Complexity:
392
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.112g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
326.473g/mol
Monoisotopic Mass:
326.112g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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