[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium

C19H24N3O2S+ — CID 9248778

IUPAC[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+][C@H](C)c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C19H23N3O2S/c1-11(13-7-4-3-5-8-13)21-12(2)18(24)22-19-16(17(20)23)14-9-6-10-15(14)25-19/h3-5,7-8,11-12,21H,6,9-10H2,1-2H3,(H2,20,23)(H,22,24)/p+1/t11-,12+/m1/s1
InChIKeySSUZIXFQPLNCDK-NEPJUHHUSA-O
MW358.49 g/mol
LogP1.99
Rot. Bonds6

About [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium

[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium (PubChem CID 9248778) has the molecular formula C19H24N3O2S+ and a molecular weight of 358.49 g/mol. Its IUPAC name is [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
PubChem CID9248778
Molecular FormulaC19H24N3O2S+
Molecular Weight358.49 g/mol
Exact Mass358.16
IUPAC Name[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+][C@H](C)c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C19H23N3O2S/c1-11(13-7-4-3-5-8-13)21-12(2)18(24)22-19-16(17(20)23)14-9-6-10-15(14)25-19/h3-5,7-8,11-12,21H,6,9-10H2,1-2H3,(H2,20,23)(H,22,24)/p+1/t11-,12+/m1/s1
InChIKeySSUZIXFQPLNCDK-NEPJUHHUSA-O
XLogP1.99
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium with MolForge

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Related Compounds

2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248777
benzhydryl-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 8730412
2-[[2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9131977
2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3268268
N-(3-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-phenylpropanamide
CID 163425721
2-[(2-bromo-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 43470534
2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 40954200
2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248432
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8696303
2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219318
2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8948769
2-[[(2R)-2-pyrrolidin-1-ylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9275032

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium?
The IUPAC name of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium (CID 9248778) is [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium?
The canonical SMILES for [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium is C[C@H]([NH2+][C@H](C)c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium?
The InChIKey is SSUZIXFQPLNCDK-NEPJUHHUSA-O. The full InChI is InChI=1S/C19H23N3O2S/c1-11(13-7-4-3-5-8-13)21-12(2)18(24)22-19-16(17(20)23)14-9-6-10-15(14)25-19/h3-5,7-8,11-12,21H,6,9-10H2,1-2H3,(H2,20,23)(H,22,24)/p+1/t11-,12+/m1/s1.
What are the key properties of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium?
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium has a molecular weight of 358.49 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 9248778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).