2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide

C17H18BrNO3S — CID 86839469

IUPAC2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide
SMILESCOc1ccc(C(C)=O)cc1CC(=O)N(C)Cc1csc(Br)c1
InChIInChI=1S/C17H18BrNO3S/c1-11(20)13-4-5-15(22-3)14(7-13)8-17(21)19(2)9-12-6-16(18)23-10-12/h4-7,10H,8-9H2,1-3H3
InChIKeyCJEHXHVDLHJHTR-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.92
Rot. Bonds6

About 2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide

2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide (PubChem CID 86839469) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide
PubChem CID86839469
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide
SMILESCOc1ccc(C(C)=O)cc1CC(=O)N(C)Cc1csc(Br)c1
InChIInChI=1S/C17H18BrNO3S/c1-11(20)13-4-5-15(22-3)14(7-13)8-17(21)19(2)9-12-6-16(18)23-10-12/h4-7,10H,8-9H2,1-3H3
InChIKeyCJEHXHVDLHJHTR-UHFFFAOYSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 31152699
2-(5-acetyl-2-methoxyphenyl)-N,N-dimethylacetamide
CID 78792072
2-(5-acetyl-2-methoxyphenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 39735841
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-(4-sulfanylphenyl)acetamide
CID 107025972
N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 61394516
N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 78945902
N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide
CID 60580019
2-(5-acetyl-2-methoxyphenyl)-N-butan-2-yl-N-methylacetamide
CID 134006092
2-(5-acetyl-2-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 18189527
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
N-[(5-bromothiophen-3-yl)methyl]-N-methylbutanamide
CID 61394592
5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735666

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide (CID 86839469) is 2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide is COc1ccc(C(C)=O)cc1CC(=O)N(C)Cc1csc(Br)c1.
What is the InChIKey of 2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide?
The InChIKey is CJEHXHVDLHJHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-11(20)13-4-5-15(22-3)14(7-13)8-17(21)19(2)9-12-6-16(18)23-10-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide?
2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide has a molecular weight of 396.31 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 86839469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).