[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium

C22H30N3O2S+ — CID 8992150

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C(C)C)cc1
InChIInChI=1S/C22H29N3O2S/c1-4-14-8-10-15(11-9-14)20(13(2)3)24-12-18(26)25-22-19(21(23)27)16-6-5-7-17(16)28-22/h8-11,13,20,24H,4-7,12H2,1-3H3,(H2,23,27)(H,25,26)/p+1/t20-/m0/s1
InChIKeyTWDROVQDSRHDGJ-FQEVSTJZSA-O
MW400.57 g/mol
LogP2.80
Rot. Bonds8

About [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium (PubChem CID 8992150) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
PubChem CID8992150
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C(C)C)cc1
InChIInChI=1S/C22H29N3O2S/c1-4-14-8-10-15(11-9-14)20(13(2)3)24-12-18(26)25-22-19(21(23)27)16-6-5-7-17(16)28-22/h8-11,13,20,24H,4-7,12H2,1-3H3,(H2,23,27)(H,25,26)/p+1/t20-/m0/s1
InChIKeyTWDROVQDSRHDGJ-FQEVSTJZSA-O
XLogP2.80
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41362422
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370514
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370506
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133607
[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-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992000
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
[(2R)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-ethylphenyl)propanoate
CID 8998827
[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-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883
2-[[2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9131977
benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 3535873

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium (CID 8992150) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium is CCc1ccc([C@@H]([NH2+]CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C(C)C)cc1.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
The InChIKey is TWDROVQDSRHDGJ-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H29N3O2S/c1-4-14-8-10-15(11-9-14)20(13(2)3)24-12-18(26)25-22-19(21(23)27)16-6-5-7-17(16)28-22/h8-11,13,20,24H,4-7,12H2,1-3H3,(H2,23,27)(H,25,26)/p+1/t20-/m0/s1.
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium has a molecular weight of 400.57 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 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]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 8992150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).