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

C30H31N5O5S2 — CID 4080105

IUPACethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-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)c3ccccc3OC)n2-c2cccc(C)c2)sc2c1CCC2
InChIInChI=1S/C30H31N5O5S2/c1-4-40-29(38)26-21-12-8-14-23(21)42-28(26)32-25(36)17-41-30-34-33-24(35(30)19-10-7-9-18(2)15-19)16-31-27(37)20-11-5-6-13-22(20)39-3/h5-7,9-11,13,15H,4,8,12,14,16-17H2,1-3H3,(H,31,37)(H,32,36)
InChIKeyHMVBGPXYJXAWCT-UHFFFAOYSA-N
MW605.74 g/mol
LogP4.97
Rot. Bonds11

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

ethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4080105) has the molecular formula C30H31N5O5S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4080105
Molecular FormulaC30H31N5O5S2
Molecular Weight605.74 g/mol
Exact Mass605.18
IUPAC Nameethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-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)c3ccccc3OC)n2-c2cccc(C)c2)sc2c1CCC2
InChIInChI=1S/C30H31N5O5S2/c1-4-40-29(38)26-21-12-8-14-23(21)42-28(26)32-25(36)17-41-30-34-33-24(35(30)19-10-7-9-18(2)15-19)16-31-27(37)20-11-5-6-13-22(20)39-3/h5-7,9-11,13,15H,4,8,12,14,16-17H2,1-3H3,(H,31,37)(H,32,36)
InChIKeyHMVBGPXYJXAWCT-UHFFFAOYSA-N
XLogP4.97
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4290462
ethyl 2-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5072950
diethyl 5-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3463784
ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[[(3,5-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5121399
ethyl 2-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5079083
ethyl 2-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99657419
ethyl 2-[[2-[[4-(2-methoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4225628
ethyl 2-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4192781
ethyl 2-[[2-[[4-(2-methoxyphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4068405
ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3437543
ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3414682
diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4059105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-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-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4080105) is ethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-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-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-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-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-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)c3ccccc3OC)n2-c2cccc(C)c2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is HMVBGPXYJXAWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S2/c1-4-40-29(38)26-21-12-8-14-23(21)42-28(26)32-25(36)17-41-30-34-33-24(35(30)19-10-7-9-18(2)15-19)16-31-27(37)20-11-5-6-13-22(20)39-3/h5-7,9-11,13,15H,4,8,12,14,16-17H2,1-3H3,(H,31,37)(H,32,36).
What are the key properties of ethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 605.74 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4080105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).