4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid

C40H24Cl2N6O6S2 — CID 161400678

IUPAC4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ccccc2nn1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ncc2ccccc2n1
InChIInChI=1S/2C20H12ClN3O3S/c21-13-7-5-11(6-8-13)14-10-28-19(16(14)20(26)27)24-18(25)17-22-9-12-3-1-2-4-15(12)23-17;21-13-7-5-11(6-8-13)14-10-28-19(17(14)20(26)27)22-18(25)16-9-12-3-1-2-4-15(12)23-24-16/h1-10H,(H,24,25)(H,26,27);1-10H,(H,22,25)(H,26,27)
InChIKeyVUESQAKYCSNFDH-UHFFFAOYSA-N
MW819.71 g/mol
LogP9.92
Rot. Bonds8

About 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 161400678) has the molecular formula C40H24Cl2N6O6S2 and a molecular weight of 819.71 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID161400678
Molecular FormulaC40H24Cl2N6O6S2
Molecular Weight819.71 g/mol
Exact Mass818.06
IUPAC Name4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ccccc2nn1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ncc2ccccc2n1
InChIInChI=1S/2C20H12ClN3O3S/c21-13-7-5-11(6-8-13)14-10-28-19(16(14)20(26)27)24-18(25)17-22-9-12-3-1-2-4-15(12)23-17;21-13-7-5-11(6-8-13)14-10-28-19(17(14)20(26)27)22-18(25)16-9-12-3-1-2-4-15(12)23-24-16/h1-10H,(H,24,25)(H,26,27);1-10H,(H,22,25)(H,26,27)
InChIKeyVUESQAKYCSNFDH-UHFFFAOYSA-N
XLogP9.92
TPSA184.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.71
LogP ≤ 59.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 58295520
4-(4-Chlorophenyl)-2-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 89805779
4-(4-Chlorophenyl)-2-[(6-chloropyridazine-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 159341763
4-(4-Chlorophenyl)-2-[(5-methylpyrazine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 161561792
4-(4-Chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid
CID 53379940
4-(4-Chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid
CID 58295427
4-(4-Chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid
CID 58295516
4-(4-Chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 67202622
4-(4-Chlorophenyl)-2-[(4-phenylpyrimidine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 67225465
2-(4-Chlorophenyl)-4-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid
CID 68393209
[4-(4-Chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate
CID 87307847
4-(4-Chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 158143648

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid (CID 161400678) is 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ccccc2nn1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ncc2ccccc2n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is VUESQAKYCSNFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H12ClN3O3S/c21-13-7-5-11(6-8-13)14-10-28-19(16(14)20(26)27)24-18(25)17-22-9-12-3-1-2-4-15(12)23-17;21-13-7-5-11(6-8-13)14-10-28-19(17(14)20(26)27)22-18(25)16-9-12-3-1-2-4-15(12)23-24-16/h1-10H,(H,24,25)(H,26,27);1-10H,(H,22,25)(H,26,27).
What are the key properties of 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 819.71 g/mol, XLogP of 9.92, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinazoline-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 161400678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).