ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21N3O3S2 — CID 1117418

IUPACethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CCCC2
InChIInChI=1S/C20H21N3O3S2/c1-2-26-19(25)17-12-7-3-6-10-15(12)28-18(17)23-16(24)11-27-20-21-13-8-4-5-9-14(13)22-20/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,21,22)(H,23,24)
InChIKeyGMYCGQTZBBVGLD-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.41
Rot. Bonds6

About ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1117418) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1117418
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Nameethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CCCC2
InChIInChI=1S/C20H21N3O3S2/c1-2-26-19(25)17-12-7-3-6-10-15(12)28-18(17)23-16(24)11-27-20-21-13-8-4-5-9-14(13)22-20/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,21,22)(H,23,24)
InChIKeyGMYCGQTZBBVGLD-UHFFFAOYSA-N
XLogP4.41
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2153532
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4159557
ethyl 2-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3633230
ethyl 2-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3193198
ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2194493
ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2959425
ethyl 6-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17262990
ethyl 2-[[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135443196
ethyl 2-[[2-[[5-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5160972
ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1118596
ethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1155399
ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2434691

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1117418) is ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GMYCGQTZBBVGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-2-26-19(25)17-12-7-3-6-10-15(12)28-18(17)23-16(24)11-27-20-21-13-8-4-5-9-14(13)22-20/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1117418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).