N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide

C20H17BrN2O2S — CID 32758172

IUPACN-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H17BrN2O2S/c1-23(13-14-7-9-16(21)10-8-14)20(25)15-4-2-5-17(12-15)22-19(24)18-6-3-11-26-18/h2-12H,13H2,1H3,(H,22,24)
InChIKeyXTNLXVUMHSBWON-UHFFFAOYSA-N
MW429.34 g/mol
LogP5.04
Rot. Bonds5

About N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 32758172) has the molecular formula C20H17BrN2O2S and a molecular weight of 429.34 g/mol. Its IUPAC name is N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID32758172
Molecular FormulaC20H17BrN2O2S
Molecular Weight429.34 g/mol
Exact Mass428.02
IUPAC NameN-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H17BrN2O2S/c1-23(13-14-7-9-16(21)10-8-14)20(25)15-4-2-5-17(12-15)22-19(24)18-6-3-11-26-18/h2-12H,13H2,1H3,(H,22,24)
InChIKeyXTNLXVUMHSBWON-UHFFFAOYSA-N
XLogP5.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 27839457
N-[3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9227180
N-[3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 18111806
N-[3-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 30707274
N-[3-[(2-anilino-2-oxoethyl)-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55637692
N-[3-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 8962004
N-[3-[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 31370190
3-bromo-N-[(4-bromophenyl)methyl]-N-methylbenzamide
CID 31145203
N-[3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 18113327
3-benzamido-N-benzyl-N-methylbenzamide
CID 3936845
N-[3-[(3-amino-4-methylpentyl)-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 119660635
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 9299373

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 32758172) is N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide is CN(Cc1ccc(Br)cc1)C(=O)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is XTNLXVUMHSBWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2S/c1-23(13-14-7-9-16(21)10-8-14)20(25)15-4-2-5-17(12-15)22-19(24)18-6-3-11-26-18/h2-12H,13H2,1H3,(H,22,24).
What are the key properties of N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 429.34 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 32758172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).