ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C31H32FN5O4S2 — CID 4163677

IUPACethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3F)n2CCc2ccccc2)sc2c1CCC2
InChIInChI=1S/C31H32FN5O4S2/c1-3-41-30(40)26-22-13-9-15-24(22)43-29(26)34-27(38)19(2)42-31-36-35-25(37(31)17-16-20-10-5-4-6-11-20)18-33-28(39)21-12-7-8-14-23(21)32/h4-8,10-12,14,19H,3,9,13,15-18H2,1-2H3,(H,33,39)(H,34,38)
InChIKeyQTBUGLWQOAFZSO-UHFFFAOYSA-N
MW621.76 g/mol
LogP5.44
Rot. Bonds12

About ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4163677) has the molecular formula C31H32FN5O4S2 and a molecular weight of 621.76 g/mol. Its IUPAC name is ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4163677
Molecular FormulaC31H32FN5O4S2
Molecular Weight621.76 g/mol
Exact Mass621.19
IUPAC Nameethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3F)n2CCc2ccccc2)sc2c1CCC2
InChIInChI=1S/C31H32FN5O4S2/c1-3-41-30(40)26-22-13-9-15-24(22)43-29(26)34-27(38)19(2)42-31-36-35-25(37(31)17-16-20-10-5-4-6-11-20)18-33-28(39)21-12-7-8-14-23(21)32/h4-8,10-12,14,19H,3,9,13,15-18H2,1-2H3,(H,33,39)(H,34,38)
InChIKeyQTBUGLWQOAFZSO-UHFFFAOYSA-N
XLogP5.44
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-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-[[(2R)-2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98229413
ethyl 2-[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3710908
ethyl 2-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5086230
ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3259073
ethyl 2-[2-[[4-butyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4533655
ethyl 2-[[(2R)-2-[[4-benzyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 98229403
ethyl 2-[[(2R)-2-[[4-benzyl-5-[[(3,5-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 99656865
ethyl 2-[[(2R)-2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 98229504
ethyl 2-[[(2R)-2-[[4-benzyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 98359006
ethyl 2-[2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5196592
ethyl 2-[[(2S)-2-[[4-butyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 98229491
ethyl 2-[[(2R)-2-[[4-benzyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 99656732

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4163677) is ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3F)n2CCc2ccccc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is QTBUGLWQOAFZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O4S2/c1-3-41-30(40)26-22-13-9-15-24(22)43-29(26)34-27(38)19(2)42-31-36-35-25(37(31)17-16-20-10-5-4-6-11-20)18-33-28(39)21-12-7-8-14-23(21)32/h4-8,10-12,14,19H,3,9,13,15-18H2,1-2H3,(H,33,39)(H,34,38).
What are the key properties of ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 621.76 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4163677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).