4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid

C64H46BrClN2O12S3 — CID 123219439

IUPAC4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cc(-c4ccccc4)oc3C)c2C(=O)O)cc1.Cc1oc(-c2ccccc2)cc1C(=O)Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccco1
InChIInChI=1S/C24H17ClO4S.C24H19NO4S.C16H10BrNO4S/c1-14-18(11-21(29-14)16-5-3-2-4-6-16)20(26)12-22-23(24(27)28)19(13-30-22)15-7-9-17(25)10-8-15;1-14-8-10-16(11-9-14)19-13-30-23(21(19)24(27)28)25-22(26)18-12-20(29-15(18)2)17-6-4-3-5-7-17;17-10-5-3-9(4-6-10)11-8-23-15(13(11)16(20)21)18-14(19)12-2-1-7-22-12/h2-11,13H,12H2,1H3,(H,27,28);3-13H,1-2H3,(H,25,26)(H,27,28);1-8H,(H,18,19)(H,20,21)
InChIKeyNBZRBGVQSAMXHG-UHFFFAOYSA-N
MW1246.63 g/mol
LogP17.72
Rot. Bonds15

About 4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 123219439) has the molecular formula C64H46BrClN2O12S3 and a molecular weight of 1246.63 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID123219439
Molecular FormulaC64H46BrClN2O12S3
Molecular Weight1246.63 g/mol
Exact Mass1244.11
IUPAC Name4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cc(-c4ccccc4)oc3C)c2C(=O)O)cc1.Cc1oc(-c2ccccc2)cc1C(=O)Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccco1
InChIInChI=1S/C24H17ClO4S.C24H19NO4S.C16H10BrNO4S/c1-14-18(11-21(29-14)16-5-3-2-4-6-16)20(26)12-22-23(24(27)28)19(13-30-22)15-7-9-17(25)10-8-15;1-14-8-10-16(11-9-14)19-13-30-23(21(19)24(27)28)25-22(26)18-12-20(29-15(18)2)17-6-4-3-5-7-17;17-10-5-3-9(4-6-10)11-8-23-15(13(11)16(20)21)18-14(19)12-2-1-7-22-12/h2-11,13H,12H2,1H3,(H,27,28);3-13H,1-2H3,(H,25,26)(H,27,28);1-8H,(H,18,19)(H,20,21)
InChIKeyNBZRBGVQSAMXHG-UHFFFAOYSA-N
XLogP17.72
TPSA226.59 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.63
LogP ≤ 517.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid with MolForge

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Related Compounds

ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 16650765
methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 18808871
ethyl 2-(furan-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1181756
4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458111
2-(4-methylphenyl)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191222
ethyl 2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 15988898
5-(4-bromophenyl)-N-[(4-chlorophenyl)methyl]-2-methylfuran-3-carboxamide
CID 16651520
4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
CID 67224626
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
methyl 4-(3,4-dimethylphenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylate
CID 2241755
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
5-(4-chlorophenyl)-2-methyl-N-(2-phenylethyl)furan-3-carboxamide
CID 16651429

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid (CID 123219439) is 4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3cc(-c4ccccc4)oc3C)c2C(=O)O)cc1.Cc1oc(-c2ccccc2)cc1C(=O)Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccco1.
What is the InChIKey of 4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is NBZRBGVQSAMXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClO4S.C24H19NO4S.C16H10BrNO4S/c1-14-18(11-21(29-14)16-5-3-2-4-6-16)20(26)12-22-23(24(27)28)19(13-30-22)15-7-9-17(25)10-8-15;1-14-8-10-16(11-9-14)19-13-30-23(21(19)24(27)28)25-22(26)18-12-20(29-15(18)2)17-6-4-3-5-7-17;17-10-5-3-9(4-6-10)11-8-23-15(13(11)16(20)21)18-14(19)12-2-1-7-22-12/h2-11,13H,12H2,1H3,(H,27,28);3-13H,1-2H3,(H,25,26)(H,27,28);1-8H,(H,18,19)(H,20,21).
What are the key properties of 4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 1246.63 g/mol, XLogP of 17.72, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 123219439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).