diethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C21H24N4O6S2 — CID 2942992

IUPACdiethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)n2CC)c(C(=O)OCC)c1C
InChIInChI=1S/C21H24N4O6S2/c1-5-25-17(13-9-8-10-31-13)23-24-21(25)32-11-14(26)22-18-15(19(27)29-6-2)12(4)16(33-18)20(28)30-7-3/h8-10H,5-7,11H2,1-4H3,(H,22,26)
InChIKeyDRGRSJDCUUMCCQ-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.01
Rot. Bonds10

About diethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2942992) has the molecular formula C21H24N4O6S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is diethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2942992
Molecular FormulaC21H24N4O6S2
Molecular Weight492.58 g/mol
Exact Mass492.11
IUPAC Namediethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)n2CC)c(C(=O)OCC)c1C
InChIInChI=1S/C21H24N4O6S2/c1-5-25-17(13-9-8-10-31-13)23-24-21(25)32-11-14(26)22-18-15(19(27)29-6-2)12(4)16(33-18)20(28)30-7-3/h8-10H,5-7,11H2,1-4H3,(H,22,26)
InChIKeyDRGRSJDCUUMCCQ-UHFFFAOYSA-N
XLogP4.01
TPSA125.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze diethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

2-[2-(4-Furan-2-ylmethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 654751
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-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2544502
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2194184
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
2-[[2-[[4-Amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2576460
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2942444
2-[2-(4-Furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 3167772
5-Acetyl-2-[2-(4-furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4-methyl-thiophene-3-carboxylic acid ethyl ester
CID 3167773
2-[[2-[[4-Ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4881225
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-furyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 2204979

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2942992) is diethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)n2CC)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is DRGRSJDCUUMCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S2/c1-5-25-17(13-9-8-10-31-13)23-24-21(25)32-11-14(26)22-18-15(19(27)29-6-2)12(4)16(33-18)20(28)30-7-3/h8-10H,5-7,11H2,1-4H3,(H,22,26).
What are the key properties of diethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 492.58 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2942992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).