3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid

C18H12ClN3O2S2 — CID 17372842

IUPAC3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(Cl)c(C(=O)O)sc3c2)cc1
InChIInChI=1S/C18H12ClN3O2S2/c1-9-2-4-10(5-3-9)16-20-21-18(25)22(16)11-6-7-12-13(8-11)26-15(14(12)19)17(23)24/h2-8H,1H3,(H,21,25)(H,23,24)
InChIKeyMBEZJQCOGOYASL-UHFFFAOYSA-N
MW401.90 g/mol
LogP5.47
Rot. Bonds3

About 3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid

3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid (PubChem CID 17372842) has the molecular formula C18H12ClN3O2S2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
PubChem CID17372842
Molecular FormulaC18H12ClN3O2S2
Molecular Weight401.90 g/mol
Exact Mass401.01
IUPAC Name3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(Cl)c(C(=O)O)sc3c2)cc1
InChIInChI=1S/C18H12ClN3O2S2/c1-9-2-4-10(5-3-9)16-20-21-18(25)22(16)11-6-7-12-13(8-11)26-15(14(12)19)17(23)24/h2-8H,1H3,(H,21,25)(H,23,24)
InChIKeyMBEZJQCOGOYASL-UHFFFAOYSA-N
XLogP5.47
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid (CID 17372842) is 3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid is Cc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(Cl)c(C(=O)O)sc3c2)cc1.
What is the InChIKey of 3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is MBEZJQCOGOYASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2S2/c1-9-2-4-10(5-3-9)16-20-21-18(25)22(16)11-6-7-12-13(8-11)26-15(14(12)19)17(23)24/h2-8H,1H3,(H,21,25)(H,23,24).
What are the key properties of 3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid?
3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 401.90 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 17372842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).