2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone

C16H18ClNO2S — CID 62053237

IUPAC2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CN(C)Cc2ccc(Cl)s2)cc1
InChIInChI=1S/C16H18ClNO2S/c1-3-20-13-6-4-12(5-7-13)15(19)11-18(2)10-14-8-9-16(17)21-14/h4-9H,3,10-11H2,1-2H3
InChIKeyWHIBGVAIXDYXTA-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.11
Rot. Bonds7

About 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone

2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone (PubChem CID 62053237) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone
PubChem CID62053237
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CN(C)Cc2ccc(Cl)s2)cc1
InChIInChI=1S/C16H18ClNO2S/c1-3-20-13-6-4-12(5-7-13)15(19)11-18(2)10-14-8-9-16(17)21-14/h4-9H,3,10-11H2,1-2H3
InChIKeyWHIBGVAIXDYXTA-UHFFFAOYSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
1-(4-ethoxyphenyl)-2-[furan-3-ylmethyl(methyl)amino]ethanone
CID 62034992
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone
CID 62037153
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(4-methylphenoxy)acetamide
CID 78791448
1-(4-ethoxyphenyl)-2-[3-methoxypropyl(methyl)amino]ethanone
CID 63007660
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,4-dihydroxyphenyl)ethanone
CID 62053041
(5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55925620
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60676850
2-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)ethanone
CID 55096306
4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile
CID 60669901
N-(4-aminophenyl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-methylacetamide
CID 61438374
ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate
CID 86908410

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone (CID 62053237) is 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone is CCOc1ccc(C(=O)CN(C)Cc2ccc(Cl)s2)cc1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone?
The InChIKey is WHIBGVAIXDYXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-3-20-13-6-4-12(5-7-13)15(19)11-18(2)10-14-8-9-16(17)21-14/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone?
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone has a molecular weight of 323.85 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 62053237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).