N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

C17H18BrNO2S — CID 18111919

IUPACN-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NC(C)c2ccccc2Br)s1
InChIInChI=1S/C17H18BrNO2S/c1-11-7-9-16(22-11)15(20)8-10-17(21)19-12(2)13-5-3-4-6-14(13)18/h3-7,9,12H,8,10H2,1-2H3,(H,19,21)
InChIKeyBDTWXOXBYSLDOS-UHFFFAOYSA-N
MW380.31 g/mol
LogP4.66
Rot. Bonds6

About N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (PubChem CID 18111919) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
PubChem CID18111919
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC NameN-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NC(C)c2ccccc2Br)s1
InChIInChI=1S/C17H18BrNO2S/c1-11-7-9-16(22-11)15(20)8-10-17(21)19-12(2)13-5-3-4-6-14(13)18/h3-7,9,12H,8,10H2,1-2H3,(H,19,21)
InChIKeyBDTWXOXBYSLDOS-UHFFFAOYSA-N
XLogP4.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 24544894
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18116629
N-[(1R)-1-(2-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 9220099
N-[1-(2-bromophenyl)ethyl]-4-hydroxypentanamide
CID 79205047
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561997
N-[1-(2-bromophenyl)ethyl]-4-hydroxybutanamide
CID 79204955
4-(5-methylthiophen-2-yl)-4-oxo-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
CID 55713603
methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate
CID 86977893
N-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 26004667
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523750
7-amino-N-[(1S)-1-(2-bromophenyl)ethyl]heptanamide
CID 81396989
3-amino-N-[1-(2-bromophenyl)ethyl]butanamide
CID 60837651

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (CID 18111919) is N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NC(C)c2ccccc2Br)s1.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The InChIKey is BDTWXOXBYSLDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2S/c1-11-7-9-16(22-11)15(20)8-10-17(21)19-12(2)13-5-3-4-6-14(13)18/h3-7,9,12H,8,10H2,1-2H3,(H,19,21).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide has a molecular weight of 380.31 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is sourced from PubChem (CID 18111919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).