4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C26H22N6O5S2 — CID 44823949

IUPAC4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCOc1ccc(OC)c(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2cc(-c3cccs3)[nH]n2)c1
InChIInChI=1S/C26H22N6O5S2/c1-36-17-9-10-21(37-2)20(12-17)32-24(19-13-18(28-29-19)22-4-3-11-38-22)30-31-26(32)39-14-23(33)27-16-7-5-15(6-8-16)25(34)35/h3-13H,14H2,1-2H3,(H,27,33)(H,28,29)(H,34,35)
InChIKeyDPYSCUYXVGMWEI-UHFFFAOYSA-N
MW562.63 g/mol
LogP4.83
Rot. Bonds10

About 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 44823949) has the molecular formula C26H22N6O5S2 and a molecular weight of 562.63 g/mol. Its IUPAC name is 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID44823949
Molecular FormulaC26H22N6O5S2
Molecular Weight562.63 g/mol
Exact Mass562.11
IUPAC Name4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCOc1ccc(OC)c(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2cc(-c3cccs3)[nH]n2)c1
InChIInChI=1S/C26H22N6O5S2/c1-36-17-9-10-21(37-2)20(12-17)32-24(19-13-18(28-29-19)22-4-3-11-38-22)30-31-26(32)39-14-23(33)27-16-7-5-15(6-8-16)25(34)35/h3-13H,14H2,1-2H3,(H,27,33)(H,28,29)(H,34,35)
InChIKeyDPYSCUYXVGMWEI-UHFFFAOYSA-N
XLogP4.83
TPSA144.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 4858336
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16536791
N-(4-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3723761
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 997661
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5145011
N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536817
N-(2,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047946
ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44913173
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 5086144
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 44912440
N-[[4-(2,5-dimethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5159611
2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 2816424

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 44823949) is 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is COc1ccc(OC)c(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2cc(-c3cccs3)[nH]n2)c1.
What is the InChIKey of 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is DPYSCUYXVGMWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O5S2/c1-36-17-9-10-21(37-2)20(12-17)32-24(19-13-18(28-29-19)22-4-3-11-38-22)30-31-26(32)39-14-23(33)27-16-7-5-15(6-8-16)25(34)35/h3-13H,14H2,1-2H3,(H,27,33)(H,28,29)(H,34,35).
What are the key properties of 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 562.63 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 44823949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).