4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid

C50H35Br3N4O8S6 — CID 159373594

IUPAC4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1ccsc1C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(N)=O.Cc1ccsc1C(=O)Nc1scc(-c2ccccc2Br)c1C(=O)O.O=C(Nc1scc(-c2ccccc2Br)c1C(=O)O)c1cccs1
InChIInChI=1S/C17H13BrN2O2S2.C17H12BrNO3S2.C16H10BrNO3S2/c1-9-6-7-23-14(9)16(22)20-17-13(15(19)21)12(8-24-17)10-2-4-11(18)5-3-10;1-9-6-7-23-14(9)15(20)19-16-13(17(21)22)11(8-24-16)10-4-2-3-5-12(10)18;17-11-5-2-1-4-9(11)10-8-23-15(13(10)16(20)21)18-14(19)12-6-3-7-22-12/h2-8H,1H3,(H2,19,21)(H,20,22);2-8H,1H3,(H,19,20)(H,21,22);1-8H,(H,18,19)(H,20,21)
InChIKeyLKAQTURHPGCCKC-UHFFFAOYSA-N
MW1251.96 g/mol
LogP15.59
Rot. Bonds12

About 4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 159373594) has the molecular formula C50H35Br3N4O8S6 and a molecular weight of 1251.96 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID159373594
Molecular FormulaC50H35Br3N4O8S6
Molecular Weight1251.96 g/mol
Exact Mass1247.83
IUPAC Name4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1ccsc1C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(N)=O.Cc1ccsc1C(=O)Nc1scc(-c2ccccc2Br)c1C(=O)O.O=C(Nc1scc(-c2ccccc2Br)c1C(=O)O)c1cccs1
InChIInChI=1S/C17H13BrN2O2S2.C17H12BrNO3S2.C16H10BrNO3S2/c1-9-6-7-23-14(9)16(22)20-17-13(15(19)21)12(8-24-17)10-2-4-11(18)5-3-10;1-9-6-7-23-14(9)15(20)19-16-13(17(21)22)11(8-24-16)10-4-2-3-5-12(10)18;17-11-5-2-1-4-9(11)10-8-23-15(13(10)16(20)21)18-14(19)12-6-3-7-22-12/h2-8H,1H3,(H2,19,21)(H,20,22);2-8H,1H3,(H,19,20)(H,21,22);1-8H,(H,18,19)(H,20,21)
InChIKeyLKAQTURHPGCCKC-UHFFFAOYSA-N
XLogP15.59
TPSA204.99 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001251.96
LogP ≤ 515.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid with MolForge

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Related Compounds

4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid
CID 58295605
methyl 4-(4-methylphenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1012402
4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
CID 59536006
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458111
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
CID 143954326
ethyl 2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 15988898
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 42981562
4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 123467107

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid (CID 159373594) is 4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid is Cc1ccsc1C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(N)=O.Cc1ccsc1C(=O)Nc1scc(-c2ccccc2Br)c1C(=O)O.O=C(Nc1scc(-c2ccccc2Br)c1C(=O)O)c1cccs1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is LKAQTURHPGCCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2S2.C17H12BrNO3S2.C16H10BrNO3S2/c1-9-6-7-23-14(9)16(22)20-17-13(15(19)21)12(8-24-17)10-2-4-11(18)5-3-10;1-9-6-7-23-14(9)15(20)19-16-13(17(21)22)11(8-24-16)10-4-2-3-5-12(10)18;17-11-5-2-1-4-9(11)10-8-23-15(13(10)16(20)21)18-14(19)12-6-3-7-22-12/h2-8H,1H3,(H2,19,21)(H,20,22);2-8H,1H3,(H,19,20)(H,21,22);1-8H,(H,18,19)(H,20,21).
What are the key properties of 4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 1251.96 g/mol, XLogP of 15.59, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 159373594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).