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

C22H18N4O4S2 — CID 666008

IUPAC4-[[2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2cccs2)cc1
InChIInChI=1S/C22H18N4O4S2/c1-30-17-10-8-16(9-11-17)26-20(18-3-2-12-31-18)24-25-22(26)32-13-19(27)23-15-6-4-14(5-7-15)21(28)29/h2-12H,13H2,1H3,(H,23,27)(H,28,29)
InChIKeyQIKFFADORFWJDT-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.43
Rot. Bonds8

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

4-[[2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 666008) has the molecular formula C22H18N4O4S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-[[2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID666008
Molecular FormulaC22H18N4O4S2
Molecular Weight466.54 g/mol
Exact Mass466.08
IUPAC Name4-[[2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2cccs2)cc1
InChIInChI=1S/C22H18N4O4S2/c1-30-17-10-8-16(9-11-17)26-20(18-3-2-12-31-18)24-25-22(26)32-13-19(27)23-15-6-4-14(5-7-15)21(28)29/h2-12H,13H2,1H3,(H,23,27)(H,28,29)
InChIKeyQIKFFADORFWJDT-UHFFFAOYSA-N
XLogP4.43
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 666008) is 4-[[2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is COc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2cccs2)cc1.
What is the InChIKey of 4-[[2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is QIKFFADORFWJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S2/c1-30-17-10-8-16(9-11-17)26-20(18-3-2-12-31-18)24-25-22(26)32-13-19(27)23-15-6-4-14(5-7-15)21(28)29/h2-12H,13H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 4-[[2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 466.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 666008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).