4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid

C41H26Cl2N6O6S2 — CID 67202622

IUPAC4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccc2ncc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc12.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ccccc2nn1
InChIInChI=1S/C21H14ClN3O3S.C20H12ClN3O3S/c1-11-3-2-4-15-18(11)24-16(9-23-15)19(26)25-20-17(21(27)28)14(10-29-20)12-5-7-13(22)8-6-12;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/h2-10H,1H3,(H,25,26)(H,27,28);1-10H,(H,22,25)(H,26,27)
InChIKeyXOZCVTMQNCMLJB-UHFFFAOYSA-N
MW833.74 g/mol
LogP10.23
Rot. Bonds8

About 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 67202622) has the molecular formula C41H26Cl2N6O6S2 and a molecular weight of 833.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID67202622
Molecular FormulaC41H26Cl2N6O6S2
Molecular Weight833.74 g/mol
Exact Mass832.07
IUPAC Name4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccc2ncc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc12.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ccccc2nn1
InChIInChI=1S/C21H14ClN3O3S.C20H12ClN3O3S/c1-11-3-2-4-15-18(11)24-16(9-23-15)19(26)25-20-17(21(27)28)14(10-29-20)12-5-7-13(22)8-6-12;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/h2-10H,1H3,(H,25,26)(H,27,28);1-10H,(H,22,25)(H,26,27)
InChIKeyXOZCVTMQNCMLJB-UHFFFAOYSA-N
XLogP10.23
TPSA184.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.74
LogP ≤ 510.23
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 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) is 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]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-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1cccc2ncc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc12.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ccccc2nn1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is XOZCVTMQNCMLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3S.C20H12ClN3O3S/c1-11-3-2-4-15-18(11)24-16(9-23-15)19(26)25-20-17(21(27)28)14(10-29-20)12-5-7-13(22)8-6-12;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/h2-10H,1H3,(H,25,26)(H,27,28);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-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 833.74 g/mol, XLogP of 10.23, 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-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 67202622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).