N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide

C16H18BrNOS — CID 61394516

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide
SMILESCc1ccc(CC(=O)N(C)Cc2csc(Br)c2)cc1C
InChIInChI=1S/C16H18BrNOS/c1-11-4-5-13(6-12(11)2)8-16(19)18(3)9-14-7-15(17)20-10-14/h4-7,10H,8-9H2,1-3H3
InChIKeyPEIHEEXLPFEDAV-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.33
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide

N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide (PubChem CID 61394516) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide
PubChem CID61394516
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide
SMILESCc1ccc(CC(=O)N(C)Cc2csc(Br)c2)cc1C
InChIInChI=1S/C16H18BrNOS/c1-11-4-5-13(6-12(11)2)8-16(19)18(3)9-14-7-15(17)20-10-14/h4-7,10H,8-9H2,1-3H3
InChIKeyPEIHEEXLPFEDAV-UHFFFAOYSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-(4-sulfanylphenyl)acetamide
CID 107025972
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(2-methylphenyl)propanamide
CID 62367265
N-[(5-bromothiophen-3-yl)methyl]-N-methylbutanamide
CID 61394592
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbenzamide
CID 65307667
ethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61395355
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylthiophene-2-carboxamide
CID 54984120
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one
CID 63566664
2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide
CID 86839469
N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N,2-dimethylbenzamide
CID 82883457
N-[(5-bromothiophen-3-yl)methyl]-N-methylnonanamide
CID 65426149
5-bromo-N-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-2-oxoethyl]furan-2-carboxamide
CID 75467426
N-[(5-bromothiophen-3-yl)methyl]-2-cyclobutyl-N-methylacetamide
CID 103707088

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide (CID 61394516) is N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide is Cc1ccc(CC(=O)N(C)Cc2csc(Br)c2)cc1C.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide?
The InChIKey is PEIHEEXLPFEDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-11-4-5-13(6-12(11)2)8-16(19)18(3)9-14-7-15(17)20-10-14/h4-7,10H,8-9H2,1-3H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide?
N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide has a molecular weight of 352.30 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide is sourced from PubChem (CID 61394516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).