ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H24N2O3S2 — CID 2153532

IUPACethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2c(C)[nH]c3ccccc23)sc2c1CCCC2
InChIInChI=1S/C22H24N2O3S2/c1-3-27-22(26)19-15-9-5-7-11-17(15)29-21(19)24-18(25)12-28-20-13(2)23-16-10-6-4-8-14(16)20/h4,6,8,10,23H,3,5,7,9,11-12H2,1-2H3,(H,24,25)
InChIKeyCYXLPOHUMFHJER-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.32
Rot. Bonds6

About ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2153532) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2153532
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Nameethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2c(C)[nH]c3ccccc23)sc2c1CCCC2
InChIInChI=1S/C22H24N2O3S2/c1-3-27-22(26)19-15-9-5-7-11-17(15)29-21(19)24-18(25)12-28-20-13(2)23-16-10-6-4-8-14(16)20/h4,6,8,10,23H,3,5,7,9,11-12H2,1-2H3,(H,24,25)
InChIKeyCYXLPOHUMFHJER-UHFFFAOYSA-N
XLogP5.32
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]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-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1117418
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-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4111050
benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 3535873
ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54694673
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-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5101255
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-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19317444
ethyl 2-[[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4284205
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2153532) is ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2c(C)[nH]c3ccccc23)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CYXLPOHUMFHJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-3-27-22(26)19-15-9-5-7-11-17(15)29-21(19)24-18(25)12-28-20-13(2)23-16-10-6-4-8-14(16)20/h4,6,8,10,23H,3,5,7,9,11-12H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 428.58 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2153532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).