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

C30H37N5O5S2 — CID 3424965

IUPACethyl 2-[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-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)c3cccc(OC)c3)n2C2CCCCC2)sc2c1CCC2
InChIInChI=1S/C30H37N5O5S2/c1-4-40-29(38)25-22-14-9-15-23(22)42-28(25)32-26(36)18(2)41-30-34-33-24(35(30)20-11-6-5-7-12-20)17-31-27(37)19-10-8-13-21(16-19)39-3/h8,10,13,16,18,20H,4-7,9,11-12,14-15,17H2,1-3H3,(H,31,37)(H,32,36)
InChIKeyAWCXZSSGPJNAIF-UHFFFAOYSA-N
MW611.79 g/mol
LogP5.57
Rot. Bonds11

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

ethyl 2-[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3424965) has the molecular formula C30H37N5O5S2 and a molecular weight of 611.79 g/mol. Its IUPAC name is ethyl 2-[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3424965
Molecular FormulaC30H37N5O5S2
Molecular Weight611.79 g/mol
Exact Mass611.22
IUPAC Nameethyl 2-[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-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)c3cccc(OC)c3)n2C2CCCCC2)sc2c1CCC2
InChIInChI=1S/C30H37N5O5S2/c1-4-40-29(38)25-22-14-9-15-23(22)42-28(25)32-26(36)18(2)41-30-34-33-24(35(30)20-11-6-5-7-12-20)17-31-27(37)19-10-8-13-21(16-19)39-3/h8,10,13,16,18,20H,4-7,9,11-12,14-15,17H2,1-3H3,(H,31,37)(H,32,36)
InChIKeyAWCXZSSGPJNAIF-UHFFFAOYSA-N
XLogP5.57
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

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-[[(2S)-2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99657342
ethyl 2-[[2-[[4-cyclohexyl-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 3638182
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-[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5146794
ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4248107
ethyl 2-[[(2R)-2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 99656814
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-[[(2R)-2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99656812
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-[[(2R)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99657394

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3424965) is ethyl 2-[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-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-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-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)c3cccc(OC)c3)n2C2CCCCC2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is AWCXZSSGPJNAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5S2/c1-4-40-29(38)25-22-14-9-15-23(22)42-28(25)32-26(36)18(2)41-30-34-33-24(35(30)20-11-6-5-7-12-20)17-31-27(37)19-10-8-13-21(16-19)39-3/h8,10,13,16,18,20H,4-7,9,11-12,14-15,17H2,1-3H3,(H,31,37)(H,32,36).
What are the key properties of ethyl 2-[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 611.79 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3424965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).