[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium

C21H22N3O3S+ — CID 8696303

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESNC(=O)c1c(NC(=O)C[NH2+][C@@H](c2ccccc2)c2ccco2)sc2c1CCC2
InChIInChI=1S/C21H21N3O3S/c22-20(26)18-14-8-4-10-16(14)28-21(18)24-17(25)12-23-19(15-9-5-11-27-15)13-6-2-1-3-7-13/h1-3,5-7,9,11,19,23H,4,8,10,12H2,(H2,22,26)(H,24,25)/p+1/t19-/m0/s1
InChIKeyDNEIZMGMABROOC-IBGZPJMESA-O
MW396.49 g/mol
LogP2.22
Rot. Bonds7

About [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium (PubChem CID 8696303) has the molecular formula C21H22N3O3S+ and a molecular weight of 396.49 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
PubChem CID8696303
Molecular FormulaC21H22N3O3S+
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESNC(=O)c1c(NC(=O)C[NH2+][C@@H](c2ccccc2)c2ccco2)sc2c1CCC2
InChIInChI=1S/C21H21N3O3S/c22-20(26)18-14-8-4-10-16(14)28-21(18)24-17(25)12-23-19(15-9-5-11-27-15)13-6-2-1-3-7-13/h1-3,5-7,9,11,19,23H,4,8,10,12H2,(H2,22,26)(H,24,25)/p+1/t19-/m0/s1
InChIKeyDNEIZMGMABROOC-IBGZPJMESA-O
XLogP2.22
TPSA101.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8919101
2-[[2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9131977
benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7872782
benzhydryl-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 8730412
[(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-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992150
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110
2-[[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2124800
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2424989
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylbutanoate
CID 3540247
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9393426

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium (CID 8696303) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium is NC(=O)c1c(NC(=O)C[NH2+][C@@H](c2ccccc2)c2ccco2)sc2c1CCC2.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The InChIKey is DNEIZMGMABROOC-IBGZPJMESA-O. The full InChI is InChI=1S/C21H21N3O3S/c22-20(26)18-14-8-4-10-16(14)28-21(18)24-17(25)12-23-19(15-9-5-11-27-15)13-6-2-1-3-7-13/h1-3,5-7,9,11,19,23H,4,8,10,12H2,(H2,22,26)(H,24,25)/p+1/t19-/m0/s1.
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium has a molecular weight of 396.49 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium is sourced from PubChem (CID 8696303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).