4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C38H26BrClFIN2O6S2 — CID 87548490

IUPAC4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccc(Cl)cc1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(I)cc1
InChIInChI=1S/C20H15ClFNO3S.C18H11BrINO3S/c1-2-26-20(25)17-16(12-5-9-15(22)10-6-12)11-27-19(17)23-18(24)13-3-7-14(21)8-4-13;19-12-5-1-10(2-6-12)14-9-25-17(15(14)18(23)24)21-16(22)11-3-7-13(20)8-4-11/h3-11H,2H2,1H3,(H,23,24);1-9H,(H,21,22)(H,23,24)
InChIKeyNJMWTJVNPKBPHN-UHFFFAOYSA-N
MW932.03 g/mol
LogP11.37
Rot. Bonds9

About 4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 87548490) has the molecular formula C38H26BrClFIN2O6S2 and a molecular weight of 932.03 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID87548490
Molecular FormulaC38H26BrClFIN2O6S2
Molecular Weight932.03 g/mol
Exact Mass929.91
IUPAC Name4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccc(Cl)cc1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(I)cc1
InChIInChI=1S/C20H15ClFNO3S.C18H11BrINO3S/c1-2-26-20(25)17-16(12-5-9-15(22)10-6-12)11-27-19(17)23-18(24)13-3-7-14(21)8-4-13;19-12-5-1-10(2-6-12)14-9-25-17(15(14)18(23)24)21-16(22)11-3-7-13(20)8-4-11/h3-11H,2H2,1H3,(H,23,24);1-9H,(H,21,22)(H,23,24)
InChIKeyNJMWTJVNPKBPHN-UHFFFAOYSA-N
XLogP11.37
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.03
LogP ≤ 511.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3450666
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
ethyl 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4549887
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
ethyl 2-[(4-chlorobenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693510
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of 4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 87548490) is 4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for 4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccc(Cl)cc1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(I)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is NJMWTJVNPKBPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO3S.C18H11BrINO3S/c1-2-26-20(25)17-16(12-5-9-15(22)10-6-12)11-27-19(17)23-18(24)13-3-7-14(21)8-4-13;19-12-5-1-10(2-6-12)14-9-25-17(15(14)18(23)24)21-16(22)11-3-7-13(20)8-4-11/h3-11H,2H2,1H3,(H,23,24);1-9H,(H,21,22)(H,23,24).
What are the key properties of 4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 932.03 g/mol, XLogP of 11.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 87548490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).