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

C29H31N5O5S2 — CID 4086938

IUPACethyl 2-[2-[[4-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)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)c3ccco3)n2-c2cccc(C)c2C)sc2c1CCC2
InChIInChI=1S/C29H31N5O5S2/c1-5-38-28(37)24-19-10-7-13-22(19)41-27(24)31-25(35)18(4)40-29-33-32-23(15-30-26(36)21-12-8-14-39-21)34(29)20-11-6-9-16(2)17(20)3/h6,8-9,11-12,14,18H,5,7,10,13,15H2,1-4H3,(H,30,36)(H,31,35)
InChIKeyPOVYLLBHVXMGIT-UHFFFAOYSA-N
MW593.73 g/mol
LogP5.25
Rot. Bonds10

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

ethyl 2-[2-[[4-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4086938) has the molecular formula C29H31N5O5S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is ethyl 2-[2-[[4-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)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-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4086938
Molecular FormulaC29H31N5O5S2
Molecular Weight593.73 g/mol
Exact Mass593.18
IUPAC Nameethyl 2-[2-[[4-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)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)c3ccco3)n2-c2cccc(C)c2C)sc2c1CCC2
InChIInChI=1S/C29H31N5O5S2/c1-5-38-28(37)24-19-10-7-13-22(19)41-27(24)31-25(35)18(4)40-29-33-32-23(15-30-26(36)21-12-8-14-39-21)34(29)20-11-6-9-16(2)17(20)3/h6,8-9,11-12,14,18H,5,7,10,13,15H2,1-4H3,(H,30,36)(H,31,35)
InChIKeyPOVYLLBHVXMGIT-UHFFFAOYSA-N
XLogP5.25
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-[[4-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)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

2-[[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2124800
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-{[4-(3-chlorophenyl)-5-{[(furan-2-YL)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}propanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5096389
N-((4-(2,5-dimethylphenyl)-5-((2-((5-methyl-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)furan-2-carboxamide
CID 3580652
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-[[2-[[4-(2-furanylmethyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 645437
ethyl 2-{[({5-[(2-furoylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3243164
N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 4550573
10-[[5-(Furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2529716
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
N-{[5-({2-[(2,3-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
CID 6495322
N-((5-((2-oxo-2-(3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)ethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)furan-2-carboxamide
CID 3540825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)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-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4086938) is ethyl 2-[2-[[4-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)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-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)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-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)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)c3ccco3)n2-c2cccc(C)c2C)sc2c1CCC2.
What is the InChIKey of ethyl 2-[2-[[4-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is POVYLLBHVXMGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5S2/c1-5-38-28(37)24-19-10-7-13-22(19)41-27(24)31-25(35)18(4)40-29-33-32-23(15-30-26(36)21-12-8-14-39-21)34(29)20-11-6-9-16(2)17(20)3/h6,8-9,11-12,14,18H,5,7,10,13,15H2,1-4H3,(H,30,36)(H,31,35).
What are the key properties of ethyl 2-[2-[[4-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[2-[[4-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 593.73 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4086938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).