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

C32H35N5O7S2 — CID 5218889

IUPACethyl 2-[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-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-c2ccccc2OC)sc2c1CCC2
InChIInChI=1S/C32H35N5O7S2/c1-6-44-31(40)27-22-10-9-13-25(22)46-30(27)34-28(38)18(2)45-32-36-35-26(37(32)23-11-7-8-12-24(23)43-5)17-33-29(39)19-14-20(41-3)16-21(15-19)42-4/h7-8,11-12,14-16,18H,6,9-10,13,17H2,1-5H3,(H,33,39)(H,34,38)
InChIKeyGJLLOKTZLWBJEY-UHFFFAOYSA-N
MW665.79 g/mol
LogP5.07
Rot. Bonds13

About ethyl 2-[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 5218889) has the molecular formula C32H35N5O7S2 and a molecular weight of 665.79 g/mol. Its IUPAC name is ethyl 2-[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID5218889
Molecular FormulaC32H35N5O7S2
Molecular Weight665.79 g/mol
Exact Mass665.20
IUPAC Nameethyl 2-[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-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-c2ccccc2OC)sc2c1CCC2
InChIInChI=1S/C32H35N5O7S2/c1-6-44-31(40)27-22-10-9-13-25(22)46-30(27)34-28(38)18(2)45-32-36-35-26(37(32)23-11-7-8-12-24(23)43-5)17-33-29(39)19-14-20(41-3)16-21(15-19)42-4/h7-8,11-12,14-16,18H,6,9-10,13,17H2,1-5H3,(H,33,39)(H,34,38)
InChIKeyGJLLOKTZLWBJEY-UHFFFAOYSA-N
XLogP5.07
TPSA142.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 5218889) is ethyl 2-[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-c2ccccc2OC)sc2c1CCC2.
What is the InChIKey of ethyl 2-[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is GJLLOKTZLWBJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O7S2/c1-6-44-31(40)27-22-10-9-13-25(22)46-30(27)34-28(38)18(2)45-32-36-35-26(37(32)23-11-7-8-12-24(23)43-5)17-33-29(39)19-14-20(41-3)16-21(15-19)42-4/h7-8,11-12,14-16,18H,6,9-10,13,17H2,1-5H3,(H,33,39)(H,34,38).
What are the key properties of ethyl 2-[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 665.79 g/mol, XLogP of 5.07, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5218889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).