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

C30H30FN5O5S2 — CID 4126616

IUPACethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc(OCC)cc2)sc2c1CCC2
InChIInChI=1S/C30H30FN5O5S2/c1-3-40-19-14-12-18(13-15-19)36-24(16-32-27(38)20-8-5-6-10-22(20)31)34-35-30(36)42-17-25(37)33-28-26(29(39)41-4-2)21-9-7-11-23(21)43-28/h5-6,8,10,12-15H,3-4,7,9,11,16-17H2,1-2H3,(H,32,38)(H,33,37)
InChIKeyQGANSXAJQVOOOD-UHFFFAOYSA-N
MW623.73 g/mol
LogP5.19
Rot. Bonds12

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

ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4126616) has the molecular formula C30H30FN5O5S2 and a molecular weight of 623.73 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4126616
Molecular FormulaC30H30FN5O5S2
Molecular Weight623.73 g/mol
Exact Mass623.17
IUPAC Nameethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc(OCC)cc2)sc2c1CCC2
InChIInChI=1S/C30H30FN5O5S2/c1-3-40-19-14-12-18(13-15-19)36-24(16-32-27(38)20-8-5-6-10-22(20)31)34-35-30(36)42-17-25(37)33-28-26(29(39)41-4-2)21-9-7-11-23(21)43-28/h5-6,8,10,12-15H,3-4,7,9,11,16-17H2,1-2H3,(H,32,38)(H,33,37)
InChIKeyQGANSXAJQVOOOD-UHFFFAOYSA-N
XLogP5.19
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-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

2,4-Diethyl 5-(2-{[4-(2-methoxyphenyl)-5-{[(4-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}propanamido)-3-methylthiophene-2,4-dicarboxylate
CID 4428412
ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4564111
Ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl]propanamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 5218889
2-(2-{5-[(4-Methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetylamino)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 649528
Ethyl 2-{2-[(4-cyclohexyl-5-{[(3-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3320818
Ethyl 2-(2-{[4-(2-methoxyphenyl)-5-{[(thiophen-2-YL)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 3686515
2,4-Diethyl 5-{2-[(5-{[(3-fluorophenyl)formamido]methyl}-4-(3-methylphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl]propanamido}-3-methylthiophene-2,4-dicarboxylate
CID 4291732
Ethyl 2-(2-{[4-(3-methylphenyl)-5-{[(3-methylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4110693
Diethyl 5-[[2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4275749
ethyl 2-(2-((4-benzyl-5-((2-fluorobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4386984
diethyl 5-(2-((5-((3,4-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate
CID 5203118
diethyl 5-[(S)-2-[4-(p-fluorophenyl)-5-(veratroylaminomethyl)-4H-1,2,4-triazol-3-ylthio]propionylamino]-3-methyl-2,4-thiophenedicarboxylate
CID 97955095

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4126616) is ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc(OCC)cc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is QGANSXAJQVOOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O5S2/c1-3-40-19-14-12-18(13-15-19)36-24(16-32-27(38)20-8-5-6-10-22(20)31)34-35-30(36)42-17-25(37)33-28-26(29(39)41-4-2)21-9-7-11-23(21)43-28/h5-6,8,10,12-15H,3-4,7,9,11,16-17H2,1-2H3,(H,32,38)(H,33,37).
What are the key properties of ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 623.73 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4126616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).