4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide

C15H14Br2N2O2S — CID 42119588

IUPAC4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C15H14Br2N2O2S/c1-8(2)14(20)18-9-3-5-10(6-4-9)19-15(21)12-7-11(16)13(17)22-12/h3-8H,1-2H3,(H,18,20)(H,19,21)
InChIKeyKASDRJCVLQNCRL-UHFFFAOYSA-N
MW446.16 g/mol
LogP5.12
Rot. Bonds4

About 4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide

4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide (PubChem CID 42119588) has the molecular formula C15H14Br2N2O2S and a molecular weight of 446.16 g/mol. Its IUPAC name is 4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide
PubChem CID42119588
Molecular FormulaC15H14Br2N2O2S
Molecular Weight446.16 g/mol
Exact Mass443.91
IUPAC Name4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C15H14Br2N2O2S/c1-8(2)14(20)18-9-3-5-10(6-4-9)19-15(21)12-7-11(16)13(17)22-12/h3-8H,1-2H3,(H,18,20)(H,19,21)
InChIKeyKASDRJCVLQNCRL-UHFFFAOYSA-N
XLogP5.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.16
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminophenyl)-4,5-dibromothiophene-2-carboxamide
CID 78984489
4,5-dibromo-N-[4-(methylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 24635611
2-[4-[(4,5-dibromothiophene-2-carbonyl)amino]phenyl]acetic acid
CID 43092929
N-[4-(2-amino-2-oxoethyl)phenyl]-4,5-dibromothiophene-2-carboxamide
CID 39280552
4,5-dibromo-N-(4-carbamoylphenyl)thiophene-2-carboxamide
CID 4843233
4,5-dibromo-N-(3,4-dimethylphenyl)thiophene-2-carboxamide
CID 54557430
4,5-dibromo-N-(3-bromo-4-methoxyphenyl)thiophene-2-carboxamide
CID 80536511
4,5-dibromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]thiophene-2-carboxamide
CID 71684807
4,5-dibromo-N-[4-bromo-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 78906787
N-[4-(2-methylpropanoylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26286826
4,5-dibromo-N-(3,5-difluorophenyl)thiophene-2-carboxamide
CID 41248376
4,5-dibromo-N-(3-fluoro-5-methylphenyl)thiophene-2-carboxamide
CID 80536601

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide (CID 42119588) is 4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide is CC(C)C(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1.
What is the InChIKey of 4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is KASDRJCVLQNCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O2S/c1-8(2)14(20)18-9-3-5-10(6-4-9)19-15(21)12-7-11(16)13(17)22-12/h3-8H,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide?
4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 446.16 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[4-(2-methylpropanoylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42119588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).