ethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

C24H23N5O5S2 — CID 3167773

IUPACethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)sc(C(C)=O)c1C
InChIInChI=1S/C24H23N5O5S2/c1-4-33-23(32)19-14(2)20(15(3)30)36-22(19)26-18(31)13-35-24-28-27-21(16-7-9-25-10-8-16)29(24)12-17-6-5-11-34-17/h5-11H,4,12-13H2,1-3H3,(H,26,31)
InChIKeyNUZBDGKJKYWZSF-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.46
Rot. Bonds10

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

ethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 3167773) has the molecular formula C24H23N5O5S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID3167773
Molecular FormulaC24H23N5O5S2
Molecular Weight525.61 g/mol
Exact Mass525.11
IUPAC Nameethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)sc(C(C)=O)c1C
InChIInChI=1S/C24H23N5O5S2/c1-4-33-23(32)19-14(2)20(15(3)30)36-22(19)26-18(31)13-35-24-28-27-21(16-7-9-25-10-8-16)29(24)12-17-6-5-11-34-17/h5-11H,4,12-13H2,1-3H3,(H,26,31)
InChIKeyNUZBDGKJKYWZSF-UHFFFAOYSA-N
XLogP4.46
TPSA129.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Launch Full Analysis

Related Compounds

[3-(2-Furanyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3-pyridinyl)methanone
CID 2981331
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
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
{2-[2-(4-Furan-2-ylmethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-thiazol-4-yl}-acetic acid ethyl ester
CID 3177765
N-(furan-2-ylmethyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1081414
N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1291211
2-(4-Furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 1733898
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
N-[[5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide
CID 2566868
diethyl 5-[({[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 2942992
N-(2-furylmethyl)-3-(3-pyridinyl)-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 2979683
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 3167773) is ethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is NUZBDGKJKYWZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5S2/c1-4-33-23(32)19-14(2)20(15(3)30)36-22(19)26-18(31)13-35-24-28-27-21(16-7-9-25-10-8-16)29(24)12-17-6-5-11-34-17/h5-11H,4,12-13H2,1-3H3,(H,26,31).
What are the key properties of ethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3167773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).