[4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate

C36H20BrCl3N2O5S2 — CID 91318896

IUPAC[4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate
SMILESO=C(Nc1scc(-c2cccc(Cl)c2)c1C(=O)OC(=O)c1c(-c2ccccc2Br)csc1NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C36H20BrCl3N2O5S2/c37-28-7-2-1-6-25(28)27-18-49-34(42-32(44)20-10-14-23(39)15-11-20)30(27)36(46)47-35(45)29-26(21-4-3-5-24(40)16-21)17-48-33(29)41-31(43)19-8-12-22(38)13-9-19/h1-18H,(H,41,43)(H,42,44)
InChIKeyKLDVABZPENSHNN-UHFFFAOYSA-N
MW810.96 g/mol
LogP11.37
Rot. Bonds8

About [4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate

[4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate (PubChem CID 91318896) has the molecular formula C36H20BrCl3N2O5S2 and a molecular weight of 810.96 g/mol. Its IUPAC name is [4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Name[4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate
PubChem CID91318896
Molecular FormulaC36H20BrCl3N2O5S2
Molecular Weight810.96 g/mol
Exact Mass807.91
IUPAC Name[4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate
SMILESO=C(Nc1scc(-c2cccc(Cl)c2)c1C(=O)OC(=O)c1c(-c2ccccc2Br)csc1NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C36H20BrCl3N2O5S2/c37-28-7-2-1-6-25(28)27-18-49-34(42-32(44)20-10-14-23(39)15-11-20)30(27)36(46)47-35(45)29-26(21-4-3-5-24(40)16-21)17-48-33(29)41-31(43)19-8-12-22(38)13-9-19/h1-18H,(H,41,43)(H,42,44)
InChIKeyKLDVABZPENSHNN-UHFFFAOYSA-N
XLogP11.37
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.96
LogP ≤ 511.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 139391684
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
[4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 91389516
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225583
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
[2-amino-4-(3-chlorophenyl)thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25265551

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate?
The IUPAC name of [4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate (CID 91318896) is [4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for [4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate?
The canonical SMILES for [4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate is O=C(Nc1scc(-c2cccc(Cl)c2)c1C(=O)OC(=O)c1c(-c2ccccc2Br)csc1NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate?
The InChIKey is KLDVABZPENSHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20BrCl3N2O5S2/c37-28-7-2-1-6-25(28)27-18-49-34(42-32(44)20-10-14-23(39)15-11-20)30(27)36(46)47-35(45)29-26(21-4-3-5-24(40)16-21)17-48-33(29)41-31(43)19-8-12-22(38)13-9-19/h1-18H,(H,41,43)(H,42,44).
What are the key properties of [4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate?
[4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 810.96 g/mol, XLogP of 11.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 91318896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).