2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid

C14H11ClO3S — CID 103430128

IUPAC2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)c2ccc(Cl)s2)c1C(=O)O
InChIInChI=1S/C14H11ClO3S/c1-7-3-4-8(2)12(14(17)18)11(7)13(16)9-5-6-10(15)19-9/h3-6H,1-2H3,(H,17,18)
InChIKeyCRGPMBPPSBVZMB-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.95
Rot. Bonds3

About 2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid

2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid (PubChem CID 103430128) has the molecular formula C14H11ClO3S and a molecular weight of 294.76 g/mol. Its IUPAC name is 2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid
PubChem CID103430128
Molecular FormulaC14H11ClO3S
Molecular Weight294.76 g/mol
Exact Mass294.01
IUPAC Name2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)c2ccc(Cl)s2)c1C(=O)O
InChIInChI=1S/C14H11ClO3S/c1-7-3-4-8(2)12(14(17)18)11(7)13(16)9-5-6-10(15)19-9/h3-6H,1-2H3,(H,17,18)
InChIKeyCRGPMBPPSBVZMB-UHFFFAOYSA-N
XLogP3.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid?
The IUPAC name of 2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid (CID 103430128) is 2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)c2ccc(Cl)s2)c1C(=O)O.
What is the InChIKey of 2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid?
The InChIKey is CRGPMBPPSBVZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO3S/c1-7-3-4-8(2)12(14(17)18)11(7)13(16)9-5-6-10(15)19-9/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid?
2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid has a molecular weight of 294.76 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophene-2-carbonyl)-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103430128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).