4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid

C22H14ClN3O3S — CID 67225465

IUPAC4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nccc(-c2ccccc2)n1
InChIInChI=1S/C22H14ClN3O3S/c23-15-8-6-13(7-9-15)16-12-30-21(18(16)22(28)29)26-20(27)19-24-11-10-17(25-19)14-4-2-1-3-5-14/h1-12H,(H,26,27)(H,28,29)
InChIKeySTWPLVIQZRNSDK-UHFFFAOYSA-N
MW435.89 g/mol
LogP5.48
Rot. Bonds5

About 4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 67225465) has the molecular formula C22H14ClN3O3S and a molecular weight of 435.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID67225465
Molecular FormulaC22H14ClN3O3S
Molecular Weight435.89 g/mol
Exact Mass435.04
IUPAC Name4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nccc(-c2ccccc2)n1
InChIInChI=1S/C22H14ClN3O3S/c23-15-8-6-13(7-9-15)16-12-30-21(18(16)22(28)29)26-20(27)19-24-11-10-17(25-19)14-4-2-1-3-5-14/h1-12H,(H,26,27)(H,28,29)
InChIKeySTWPLVIQZRNSDK-UHFFFAOYSA-N
XLogP5.48
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.89
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 67225465) is 4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nccc(-c2ccccc2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is STWPLVIQZRNSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3S/c23-15-8-6-13(7-9-15)16-12-30-21(18(16)22(28)29)26-20(27)19-24-11-10-17(25-19)14-4-2-1-3-5-14/h1-12H,(H,26,27)(H,28,29).
What are the key properties of 4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 435.89 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 67225465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).