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

C42H28Cl2N6O6S2 — CID 158143648

IUPAC4-(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
SMILESCc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cnc12.Cc1cccc2ncc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc12
InChIInChI=1S/2C21H14ClN3O3S/c1-11-3-2-4-15-18(11)23-9-16(24-15)19(26)25-20-17(21(27)28)14(10-29-20)12-5-7-13(22)8-6-12;1-11-3-2-4-15-18(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/h2*2-10H,1H3,(H,25,26)(H,27,28)
InChIKeyFUGDEKIIQVUWPX-UHFFFAOYSA-N
MW847.76 g/mol
LogP10.54
Rot. Bonds8

About 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

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 (PubChem CID 158143648) has the molecular formula C42H28Cl2N6O6S2 and a molecular weight of 847.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID158143648
Molecular FormulaC42H28Cl2N6O6S2
Molecular Weight847.76 g/mol
Exact Mass846.09
IUPAC Name4-(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
SMILESCc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cnc12.Cc1cccc2ncc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc12
InChIInChI=1S/2C21H14ClN3O3S/c1-11-3-2-4-15-18(11)23-9-16(24-15)19(26)25-20-17(21(27)28)14(10-29-20)12-5-7-13(22)8-6-12;1-11-3-2-4-15-18(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/h2*2-10H,1H3,(H,25,26)(H,27,28)
InChIKeyFUGDEKIIQVUWPX-UHFFFAOYSA-N
XLogP10.54
TPSA184.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.76
LogP ≤ 510.54
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-(quinoline-5-carbonylamino)thiophene-3-carboxylic acid
CID 168289863
4-(4-Chlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
CID 168292120
4-(4-Chlorophenyl)-2-(quinoline-8-carbonylamino)thiophene-3-carboxylic acid
CID 168286472
4-(4-Chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
CID 53379656
4-(2-Fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
CID 53379755
4-(4-Chloro-2-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
CID 53379756
4-(4-Chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
CID 53379757
Tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate
CID 59536174
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-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid
CID 53379655
4-(4-Chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380728

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cnc12.Cc1cccc2ncc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc12.
What is the InChIKey of 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?
The InChIKey is FUGDEKIIQVUWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H14ClN3O3S/c1-11-3-2-4-15-18(11)23-9-16(24-15)19(26)25-20-17(21(27)28)14(10-29-20)12-5-7-13(22)8-6-12;1-11-3-2-4-15-18(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/h2*2-10H,1H3,(H,25,26)(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 847.76 g/mol, XLogP of 10.54, 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-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 158143648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).