3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid

C17H9Cl2NO3S — CID 110172938

IUPAC3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1C(=O)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C17H9Cl2NO3S/c18-9-4-5-10(19)15(17(22)23)14(9)16(21)13-7-6-12(24-13)11-3-1-2-8-20-11/h1-8H,(H,22,23)
InChIKeyFICFMCIDWOFHKV-UHFFFAOYSA-N
MW378.24 g/mol
LogP5.05
Rot. Bonds4

About 3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid

3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid (PubChem CID 110172938) has the molecular formula C17H9Cl2NO3S and a molecular weight of 378.24 g/mol. Its IUPAC name is 3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid
PubChem CID110172938
Molecular FormulaC17H9Cl2NO3S
Molecular Weight378.24 g/mol
Exact Mass376.97
IUPAC Name3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1C(=O)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C17H9Cl2NO3S/c18-9-4-5-10(19)15(17(22)23)14(9)16(21)13-7-6-12(24-13)11-3-1-2-8-20-11/h1-8H,(H,22,23)
InChIKeyFICFMCIDWOFHKV-UHFFFAOYSA-N
XLogP5.05
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.24
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid?
The IUPAC name of 3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid (CID 110172938) is 3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid.
What is the SMILES notation for 3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid?
The canonical SMILES for 3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid is O=C(O)c1c(Cl)ccc(Cl)c1C(=O)c1ccc(-c2ccccn2)s1.
What is the InChIKey of 3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid?
The InChIKey is FICFMCIDWOFHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2NO3S/c18-9-4-5-10(19)15(17(22)23)14(9)16(21)13-7-6-12(24-13)11-3-1-2-8-20-11/h1-8H,(H,22,23).
What are the key properties of 3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid?
3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid has a molecular weight of 378.24 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid is sourced from PubChem (CID 110172938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).