methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate

C19H14BrNO3S — CID 3280060

IUPACmethyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H14BrNO3S/c1-24-19(23)16-15(12-5-3-2-4-6-12)11-25-18(16)21-17(22)13-7-9-14(20)10-8-13/h2-11H,1H3,(H,21,22)
InChIKeyCGTKXUZITOCKCP-UHFFFAOYSA-N
MW416.30 g/mol
LogP5.22
Rot. Bonds4

About methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate

methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 3280060) has the molecular formula C19H14BrNO3S and a molecular weight of 416.30 g/mol. Its IUPAC name is methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID3280060
Molecular FormulaC19H14BrNO3S
Molecular Weight416.30 g/mol
Exact Mass414.99
IUPAC Namemethyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H14BrNO3S/c1-24-19(23)16-15(12-5-3-2-4-6-12)11-25-18(16)21-17(22)13-7-9-14(20)10-8-13/h2-11H,1H3,(H,21,22)
InChIKeyCGTKXUZITOCKCP-UHFFFAOYSA-N
XLogP5.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 4088675
methyl 4-(4-bromophenyl)-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 4578227
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 4190885
methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 1000679
methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
CID 4280410
methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate (CID 3280060) is methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is CGTKXUZITOCKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO3S/c1-24-19(23)16-15(12-5-3-2-4-6-12)11-25-18(16)21-17(22)13-7-9-14(20)10-8-13/h2-11H,1H3,(H,21,22).
What are the key properties of methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 416.30 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3280060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).