2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid

C24H14Cl2N4O3S — CID 57331462

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3ccc(Cl)cc3)nn2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C24H14Cl2N4O3S/c25-14-6-8-15(9-7-14)30-12-19(28-29-30)13-5-10-16(24(32)33)18(11-13)27-23(31)22-21(26)17-3-1-2-4-20(17)34-22/h1-12H,(H,27,31)(H,32,33)
InChIKeyXRJKKULNOJCRKE-UHFFFAOYSA-N
MW509.37 g/mol
LogP6.41
Rot. Bonds5

About 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid (PubChem CID 57331462) has the molecular formula C24H14Cl2N4O3S and a molecular weight of 509.37 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid
PubChem CID57331462
Molecular FormulaC24H14Cl2N4O3S
Molecular Weight509.37 g/mol
Exact Mass508.02
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3ccc(Cl)cc3)nn2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C24H14Cl2N4O3S/c25-14-6-8-15(9-7-14)30-12-19(28-29-30)13-5-10-16(24(32)33)18(11-13)27-23(31)22-21(26)17-3-1-2-4-20(17)34-22/h1-12H,(H,27,31)(H,32,33)
InChIKeyXRJKKULNOJCRKE-UHFFFAOYSA-N
XLogP6.41
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.37
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid (CID 57331462) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn(-c3ccc(Cl)cc3)nn2)cc1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid?
The InChIKey is XRJKKULNOJCRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2N4O3S/c25-14-6-8-15(9-7-14)30-12-19(28-29-30)13-5-10-16(24(32)33)18(11-13)27-23(31)22-21(26)17-3-1-2-4-20(17)34-22/h1-12H,(H,27,31)(H,32,33).
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid?
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid has a molecular weight of 509.37 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 57331462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).