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

C25H31N5O5S2 — CID 4079146

IUPACethyl 2-[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCCCn1c(CNC(=O)c2ccco2)nnc1SC(C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC2
InChIInChI=1S/C25H31N5O5S2/c1-4-6-12-30-19(14-26-22(32)17-10-8-13-35-17)28-29-25(30)36-15(3)21(31)27-23-20(24(33)34-5-2)16-9-7-11-18(16)37-23/h8,10,13,15H,4-7,9,11-12,14H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyQQGDGNSKDYGHBP-UHFFFAOYSA-N
MW545.69 g/mol
LogP4.45
Rot. Bonds12

About ethyl 2-[2-[[4-butyl-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-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4079146) has the molecular formula C25H31N5O5S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is ethyl 2-[2-[[4-butyl-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-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4079146
Molecular FormulaC25H31N5O5S2
Molecular Weight545.69 g/mol
Exact Mass545.18
IUPAC Nameethyl 2-[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCCCn1c(CNC(=O)c2ccco2)nnc1SC(C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC2
InChIInChI=1S/C25H31N5O5S2/c1-4-6-12-30-19(14-26-22(32)17-10-8-13-35-17)28-29-25(30)36-15(3)21(31)27-23-20(24(33)34-5-2)16-9-7-11-18(16)37-23/h8,10,13,15H,4-7,9,11-12,14H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyQQGDGNSKDYGHBP-UHFFFAOYSA-N
XLogP4.45
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-[[4-butyl-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

Methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2519987
diethyl 5-[({[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 2942992
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
2,4-Diethyl 5-{2-[(5-{[2-(4-chlorophenoxy)acetamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate
CID 4652475
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
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
2-[2-(5-Furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 3184394
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
2,4-Diethyl 3-methyl-5-[2-({4-methyl-5-[(2-phenoxyacetamido)methyl]-4H-1,2,4-triazol-3-YL}sulfanyl)acetamido]thiophene-2,4-dicarboxylate
CID 4145592
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
Ethyl 2-(2-{[4-(2,5-dimethylphenyl)-5-{[(furan-2-YL)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}propanamido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 3665001

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-butyl-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-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4079146) is ethyl 2-[2-[[4-butyl-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-butyl-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-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCCCn1c(CNC(=O)c2ccco2)nnc1SC(C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC2.
What is the InChIKey of ethyl 2-[2-[[4-butyl-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 QQGDGNSKDYGHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S2/c1-4-6-12-30-19(14-26-22(32)17-10-8-13-35-17)28-29-25(30)36-15(3)21(31)27-23-20(24(33)34-5-2)16-9-7-11-18(16)37-23/h8,10,13,15H,4-7,9,11-12,14H2,1-3H3,(H,26,32)(H,27,31).
What are the key properties of ethyl 2-[2-[[4-butyl-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-butyl-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 545.69 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-butyl-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 4079146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).