2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one

C16H18BrNO2S — CID 62037158

IUPAC2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)N(C)Cc2csc(Br)c2)cc1
InChIInChI=1S/C16H18BrNO2S/c1-11(18(2)9-12-8-15(17)21-10-12)16(19)13-4-6-14(20-3)7-5-13/h4-8,10-11H,9H2,1-3H3
InChIKeyHTPWEHLMRQDXCK-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.22
Rot. Bonds6

About 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one

2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one (PubChem CID 62037158) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one
PubChem CID62037158
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)N(C)Cc2csc(Br)c2)cc1
InChIInChI=1S/C16H18BrNO2S/c1-11(18(2)9-12-8-15(17)21-10-12)16(19)13-4-6-14(20-3)7-5-13/h4-8,10-11H,9H2,1-3H3
InChIKeyHTPWEHLMRQDXCK-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one
CID 63566664
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid
CID 81304608
N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-N-methylbenzamide
CID 54983997
N-[(5-bromothiophen-3-yl)methyl]-4-methoxy-N-methylthiophene-2-carboxamide
CID 79467571
2-[2-methoxyethyl(methyl)amino]-1-(4-methoxyphenyl)propan-1-one
CID 61427604
2-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]-N-propan-2-ylacetamide
CID 60681805
N-[(5-bromothiophen-3-yl)methyl]-6-methoxy-N-methylquinoline-2-carboxamide
CID 86839473
N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 78945902
2-[(5-bromothiophen-3-yl)methyl-methylamino]butanamide
CID 62899718
2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide
CID 86839469
(2R)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N,N-dimethylpropanamide
CID 8925163
3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
CID 55148248

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one (CID 62037158) is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)C(C)N(C)Cc2csc(Br)c2)cc1.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is HTPWEHLMRQDXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-11(18(2)9-12-8-15(17)21-10-12)16(19)13-4-6-14(20-3)7-5-13/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one?
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 368.30 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 62037158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).