4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid

C22H15Cl2N3O4S — CID 90466142

IUPAC4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESCN(C)C(=O)c1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H15Cl2N3O4S/c1-26(2)20(28)16-10-15-19(32-16)18(11-6-8-12(9-7-11)22(30)31)25-27(15)21(29)17-13(23)4-3-5-14(17)24/h3-10H,1-2H3,(H,30,31)
InChIKeyZGUUCSPGVKNOGR-UHFFFAOYSA-N
MW488.35 g/mol
LogP5.16
Rot. Bonds4

About 4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid

4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid (PubChem CID 90466142) has the molecular formula C22H15Cl2N3O4S and a molecular weight of 488.35 g/mol. Its IUPAC name is 4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid
PubChem CID90466142
Molecular FormulaC22H15Cl2N3O4S
Molecular Weight488.35 g/mol
Exact Mass487.02
IUPAC Name4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESCN(C)C(=O)c1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H15Cl2N3O4S/c1-26(2)20(28)16-10-15-19(32-16)18(11-6-8-12(9-7-11)22(30)31)25-27(15)21(29)17-13(23)4-3-5-14(17)24/h3-10H,1-2H3,(H,30,31)
InChIKeyZGUUCSPGVKNOGR-UHFFFAOYSA-N
XLogP5.16
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.35
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid (CID 90466142) is 4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid is CN(C)C(=O)c1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid?
The InChIKey is ZGUUCSPGVKNOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O4S/c1-26(2)20(28)16-10-15-19(32-16)18(11-6-8-12(9-7-11)22(30)31)25-27(15)21(29)17-13(23)4-3-5-14(17)24/h3-10H,1-2H3,(H,30,31).
What are the key properties of 4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid?
4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid has a molecular weight of 488.35 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 90466142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).