1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one

C19H17ClOS — CID 146010833

IUPAC1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)c1sc2ccc(Cl)cc2c1C)c1ccccc1
InChIInChI=1S/C19H17ClOS/c1-3-15(13-7-5-4-6-8-13)18(21)19-12(2)16-11-14(20)9-10-17(16)22-19/h4-11,15H,3H2,1-2H3
InChIKeyQHYWZLKUZGDGBY-UHFFFAOYSA-N
MW328.86 g/mol
LogP6.24
Rot. Bonds4

About 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one

1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one (PubChem CID 146010833) has the molecular formula C19H17ClOS and a molecular weight of 328.86 g/mol. Its IUPAC name is 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one
PubChem CID146010833
Molecular FormulaC19H17ClOS
Molecular Weight328.86 g/mol
Exact Mass328.07
IUPAC Name1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)c1sc2ccc(Cl)cc2c1C)c1ccccc1
InChIInChI=1S/C19H17ClOS/c1-3-15(13-7-5-4-6-8-13)18(21)19-12(2)16-11-14(20)9-10-17(16)22-19/h4-11,15H,3H2,1-2H3
InChIKeyQHYWZLKUZGDGBY-UHFFFAOYSA-N
XLogP6.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.86
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one
CID 146010826
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone
CID 146010828
2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile
CID 2824264
1-(2,5-dimethylthiophen-3-yl)-2-phenylbutan-1-one
CID 43339474
[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010820
1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one
CID 101490233
1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one
CID 146009774
[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate
CID 2824161
1-(2-chloro-4-fluoro-5-methylphenyl)-2-phenylbutan-1-one
CID 81045808
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 146010797
1-(4-chloro-3-fluorophenyl)-2-phenylbutan-1-one
CID 146005749
2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile
CID 3850852

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one (CID 146010833) is 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one is CCC(C(=O)c1sc2ccc(Cl)cc2c1C)c1ccccc1.
What is the InChIKey of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one?
The InChIKey is QHYWZLKUZGDGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClOS/c1-3-15(13-7-5-4-6-8-13)18(21)19-12(2)16-11-14(20)9-10-17(16)22-19/h4-11,15H,3H2,1-2H3.
What are the key properties of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one?
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one has a molecular weight of 328.86 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 146010833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).