2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone

C16H26ClNOS — CID 107870518

IUPAC2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone
SMILESCC(C)CCN(CCC(C)C)CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H26ClNOS/c1-12(2)7-9-18(10-8-13(3)4)11-14(19)15-5-6-16(17)20-15/h5-6,12-13H,7-11H2,1-4H3
InChIKeyFFTNXDPHCMAICU-UHFFFAOYSA-N
MW315.91 g/mol
LogP4.98
Rot. Bonds9

About 2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone

2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone (PubChem CID 107870518) has the molecular formula C16H26ClNOS and a molecular weight of 315.91 g/mol. Its IUPAC name is 2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone
PubChem CID107870518
Molecular FormulaC16H26ClNOS
Molecular Weight315.91 g/mol
Exact Mass315.14
IUPAC Name2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone
SMILESCC(C)CCN(CCC(C)C)CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H26ClNOS/c1-12(2)7-9-18(10-8-13(3)4)11-14(19)15-5-6-16(17)20-15/h5-6,12-13H,7-11H2,1-4H3
InChIKeyFFTNXDPHCMAICU-UHFFFAOYSA-N
XLogP4.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.91
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chlorothiophen-2-yl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61428736
1-(5-chlorothiophen-2-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43228210
1-(5-chlorothiophen-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethanone
CID 107481222
1-(5-chlorothiophen-2-yl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]ethanone
CID 55010591
1-(5-chlorothiophen-2-yl)-2-(3-methylbutylsulfonyl)ethanone
CID 107767899
1-(5-chlorothiophen-2-yl)-3-(diethylamino)propan-1-one
CID 79017302
4-amino-1-(5-chlorothiophen-2-yl)pentan-1-one
CID 116571571
2-[methyl(3-methylbutyl)amino]-1-(5-methylthiophen-2-yl)ethanone
CID 61429349
1-(5-chlorothiophen-2-yl)-3-(diethylamino)-2-methylpropan-1-one
CID 112510682
1-(5-chlorothiophen-2-yl)-2-(2-methylpropylamino)ethanone
CID 94261007
2-[[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-methylamino]acetamide
CID 62050605
1-(5-chlorothiophen-2-yl)-2-[methyl(2-methylsulfanylethyl)amino]ethanone
CID 112661989

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone?
The IUPAC name of 2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone (CID 107870518) is 2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone?
The canonical SMILES for 2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone is CC(C)CCN(CCC(C)C)CC(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone?
The InChIKey is FFTNXDPHCMAICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNOS/c1-12(2)7-9-18(10-8-13(3)4)11-14(19)15-5-6-16(17)20-15/h5-6,12-13H,7-11H2,1-4H3.
What are the key properties of 2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone?
2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone has a molecular weight of 315.91 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 107870518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).