4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid

C21H15ClN2O3S — CID 90466722

IUPAC4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESCc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(C)cccc1Cl
InChIInChI=1S/C21H15ClN2O3S/c1-11-4-3-5-15(22)17(11)20(25)24-16-10-12(2)28-19(16)18(23-24)13-6-8-14(9-7-13)21(26)27/h3-10H,1-2H3,(H,26,27)
InChIKeyWDHYKXUAVUCZCF-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.42
Rot. Bonds3

About 4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid

4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid (PubChem CID 90466722) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
PubChem CID90466722
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Name4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESCc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(C)cccc1Cl
InChIInChI=1S/C21H15ClN2O3S/c1-11-4-3-5-15(22)17(11)20(25)24-16-10-12(2)28-19(16)18(23-24)13-6-8-14(9-7-13)21(26)27/h3-10H,1-2H3,(H,26,27)
InChIKeyWDHYKXUAVUCZCF-UHFFFAOYSA-N
XLogP5.42
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid (CID 90466722) is 4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid is Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(C)cccc1Cl.
What is the InChIKey of 4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The InChIKey is WDHYKXUAVUCZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-11-4-3-5-15(22)17(11)20(25)24-16-10-12(2)28-19(16)18(23-24)13-6-8-14(9-7-13)21(26)27/h3-10H,1-2H3,(H,26,27).
What are the key properties of 4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid has a molecular weight of 410.88 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 90466722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).