methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H22N2O3S2 — CID 55437524

IUPACmethyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CNc2ccccc2SC)sc2c1CCCC2
InChIInChI=1S/C19H22N2O3S2/c1-24-19(23)17-12-7-3-5-9-14(12)26-18(17)21-16(22)11-20-13-8-4-6-10-15(13)25-2/h4,6,8,10,20H,3,5,7,9,11H2,1-2H3,(H,21,22)
InChIKeyGCWGIJMVJHJVLH-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.19
Rot. Bonds6

About methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 55437524) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID55437524
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Namemethyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CNc2ccccc2SC)sc2c1CCCC2
InChIInChI=1S/C19H22N2O3S2/c1-24-19(23)17-12-7-3-5-9-14(12)26-18(17)21-16(22)11-20-13-8-4-6-10-15(13)25-2/h4,6,8,10,20H,3,5,7,9,11H2,1-2H3,(H,21,22)
InChIKeyGCWGIJMVJHJVLH-UHFFFAOYSA-N
XLogP4.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22305171
methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9098938
ethyl 2-[[2-(2-ethoxyanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9102202
methyl 2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41126370
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9103871
ethyl 2-[(2-methylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7065773
methyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 8813197
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[[2-(2,5-diethoxyanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 24562377
methyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19677695

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 55437524) is methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CNc2ccccc2SC)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GCWGIJMVJHJVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-24-19(23)17-12-7-3-5-9-14(12)26-18(17)21-16(22)11-20-13-8-4-6-10-15(13)25-2/h4,6,8,10,20H,3,5,7,9,11H2,1-2H3,(H,21,22).
What are the key properties of methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 55437524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).