3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

C29H22Cl2N4O4S — CID 24936670

IUPAC3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(-c3cc4ncccn4n3)cc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C1CCOCC1
InChIInChI=1S/C29H22Cl2N4O4S/c30-19-6-7-21(22(31)14-19)28(36)35(20-8-12-39-13-9-20)24-16-25(40-27(24)29(37)38)18-4-2-17(3-5-18)23-15-26-32-10-1-11-34(26)33-23/h1-7,10-11,14-16,20H,8-9,12-13H2,(H,37,38)
InChIKeyBGQWCDVSMAULTL-UHFFFAOYSA-N
MW593.49 g/mol
LogP6.96
Rot. Bonds6

About 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 24936670) has the molecular formula C29H22Cl2N4O4S and a molecular weight of 593.49 g/mol. Its IUPAC name is 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID24936670
Molecular FormulaC29H22Cl2N4O4S
Molecular Weight593.49 g/mol
Exact Mass592.07
IUPAC Name3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(-c3cc4ncccn4n3)cc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C1CCOCC1
InChIInChI=1S/C29H22Cl2N4O4S/c30-19-6-7-21(22(31)14-19)28(36)35(20-8-12-39-13-9-20)24-16-25(40-27(24)29(37)38)18-4-2-17(3-5-18)23-15-26-32-10-1-11-34(26)33-23/h1-7,10-11,14-16,20H,8-9,12-13H2,(H,37,38)
InChIKeyBGQWCDVSMAULTL-UHFFFAOYSA-N
XLogP6.96
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.49
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 24936670) is 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(-c3cc4ncccn4n3)cc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C1CCOCC1.
What is the InChIKey of 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is BGQWCDVSMAULTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N4O4S/c30-19-6-7-21(22(31)14-19)28(36)35(20-8-12-39-13-9-20)24-16-25(40-27(24)29(37)38)18-4-2-17(3-5-18)23-15-26-32-10-1-11-34(26)33-23/h1-7,10-11,14-16,20H,8-9,12-13H2,(H,37,38).
What are the key properties of 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 593.49 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 24936670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).