2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C19H21N3O3S2 — CID 8948769

IUPAC2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC(=O)Nc1ccc(S[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1
InChIInChI=1S/C19H21N3O3S2/c1-10(26-13-8-6-12(7-9-13)21-11(2)23)18(25)22-19-16(17(20)24)14-4-3-5-15(14)27-19/h6-10H,3-5H2,1-2H3,(H2,20,24)(H,21,23)(H,22,25)/t10-/m1/s1
InChIKeyIOZFQDKFQNZGHT-SNVBAGLBSA-N
MW403.53 g/mol
LogP3.41
Rot. Bonds6

About 2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 8948769) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID8948769
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC(=O)Nc1ccc(S[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1
InChIInChI=1S/C19H21N3O3S2/c1-10(26-13-8-6-12(7-9-13)21-11(2)23)18(25)22-19-16(17(20)24)14-4-3-5-15(14)27-19/h6-10H,3-5H2,1-2H3,(H2,20,24)(H,21,23)(H,22,25)/t10-/m1/s1
InChIKeyIOZFQDKFQNZGHT-SNVBAGLBSA-N
XLogP3.41
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

ethyl 2-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42970037
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7157580
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806408
2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 40954200
4-[[(2S)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]benzamide
CID 7999917
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41072504
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18908714
2-[(2-bromo-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 43470534
2-[2-[(4-benzyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 170370790
2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3268268
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248778
2-[[(2S)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9450138

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 8948769) is 2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CC(=O)Nc1ccc(S[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1.
What is the InChIKey of 2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is IOZFQDKFQNZGHT-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-10(26-13-8-6-12(7-9-13)21-11(2)23)18(25)22-19-16(17(20)24)14-4-3-5-15(14)27-19/h6-10H,3-5H2,1-2H3,(H2,20,24)(H,21,23)(H,22,25)/t10-/m1/s1.
What are the key properties of 2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 8948769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).