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

C31H32FN5O6S2 — CID 5146794

IUPACethyl 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
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3cc(OC)cc(OC)c3)n2-c2ccc(F)cc2)sc2c1CCC2
InChIInChI=1S/C31H32FN5O6S2/c1-5-43-30(40)26-23-7-6-8-24(23)45-29(26)34-27(38)17(2)44-31-36-35-25(37(31)20-11-9-19(32)10-12-20)16-33-28(39)18-13-21(41-3)15-22(14-18)42-4/h9-15,17H,5-8,16H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyHKHJXQXTLSKYRO-UHFFFAOYSA-N
MW653.76 g/mol
LogP5.20
Rot. Bonds12

About 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

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 (PubChem CID 5146794) has the molecular formula C31H32FN5O6S2 and a molecular weight of 653.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID5146794
Molecular FormulaC31H32FN5O6S2
Molecular Weight653.76 g/mol
Exact Mass653.18
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3cc(OC)cc(OC)c3)n2-c2ccc(F)cc2)sc2c1CCC2
InChIInChI=1S/C31H32FN5O6S2/c1-5-43-30(40)26-23-7-6-8-24(23)45-29(26)34-27(38)17(2)44-31-36-35-25(37(31)20-11-9-19(32)10-12-20)16-33-28(39)18-13-21(41-3)15-22(14-18)42-4/h9-15,17H,5-8,16H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyHKHJXQXTLSKYRO-UHFFFAOYSA-N
XLogP5.20
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

ethyl 2-[2-[[4-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5169788
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-[[(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-[[(2S)-2-[[4-(4-fluorophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99657160
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-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
diethyl 5-[[(2R)-2-[[4-(4-fluorophenyl)-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99656797
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-[[(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-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
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-(4-bromophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 99667745

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3cc(OC)cc(OC)c3)n2-c2ccc(F)cc2)sc2c1CCC2.
What is the InChIKey of 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?
The InChIKey is HKHJXQXTLSKYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O6S2/c1-5-43-30(40)26-23-7-6-8-24(23)45-29(26)34-27(38)17(2)44-31-36-35-25(37(31)20-11-9-19(32)10-12-20)16-33-28(39)18-13-21(41-3)15-22(14-18)42-4/h9-15,17H,5-8,16H2,1-4H3,(H,33,39)(H,34,38).
What are the key properties of 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?
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 has a molecular weight of 653.76 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5146794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).