3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid

C24H19Cl2N3O3S2 — CID 68522969

IUPAC3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid
SMILESCN(C)c1ncc(CN(C(=O)c2ccc(Cl)cc2Cl)c2cc(-c3ccccc3)sc2C(=O)O)s1
InChIInChI=1S/C24H19Cl2N3O3S2/c1-28(2)24-27-12-16(33-24)13-29(22(30)17-9-8-15(25)10-18(17)26)19-11-20(34-21(19)23(31)32)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,31,32)
InChIKeyZAWQNVBPXKEXQC-UHFFFAOYSA-N
MW532.47 g/mol
LogP6.79
Rot. Bonds7

About 3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid

3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 68522969) has the molecular formula C24H19Cl2N3O3S2 and a molecular weight of 532.47 g/mol. Its IUPAC name is 3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID68522969
Molecular FormulaC24H19Cl2N3O3S2
Molecular Weight532.47 g/mol
Exact Mass531.02
IUPAC Name3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid
SMILESCN(C)c1ncc(CN(C(=O)c2ccc(Cl)cc2Cl)c2cc(-c3ccccc3)sc2C(=O)O)s1
InChIInChI=1S/C24H19Cl2N3O3S2/c1-28(2)24-27-12-16(33-24)13-29(22(30)17-9-8-15(25)10-18(17)26)19-11-20(34-21(19)23(31)32)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,31,32)
InChIKeyZAWQNVBPXKEXQC-UHFFFAOYSA-N
XLogP6.79
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid (CID 68522969) is 3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid is CN(C)c1ncc(CN(C(=O)c2ccc(Cl)cc2Cl)c2cc(-c3ccccc3)sc2C(=O)O)s1.
What is the InChIKey of 3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is ZAWQNVBPXKEXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3S2/c1-28(2)24-27-12-16(33-24)13-29(22(30)17-9-8-15(25)10-18(17)26)19-11-20(34-21(19)23(31)32)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,31,32).
What are the key properties of 3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid?
3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 532.47 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorobenzoyl)-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 68522969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).