1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one

C17H12ClFOS — CID 63738285

IUPAC1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one
SMILESO=C(Cc1ccc(F)cc1Cl)Cc1csc2ccccc12
InChIInChI=1S/C17H12ClFOS/c18-16-9-13(19)6-5-11(16)7-14(20)8-12-10-21-17-4-2-1-3-15(12)17/h1-6,9-10H,7-8H2
InChIKeyLUOQOBNXXXLVDM-UHFFFAOYSA-N
MW318.80 g/mol
LogP5.05
Rot. Bonds4

About 1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one

1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one (PubChem CID 63738285) has the molecular formula C17H12ClFOS and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one
PubChem CID63738285
Molecular FormulaC17H12ClFOS
Molecular Weight318.80 g/mol
Exact Mass318.03
IUPAC Name1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one
SMILESO=C(Cc1ccc(F)cc1Cl)Cc1csc2ccccc12
InChIInChI=1S/C17H12ClFOS/c18-16-9-13(19)6-5-11(16)7-14(20)8-12-10-21-17-4-2-1-3-15(12)17/h1-6,9-10H,7-8H2
InChIKeyLUOQOBNXXXLVDM-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.80
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one
CID 64559645
2-(1-benzothiophen-3-yl)-1-(2-chloro-4-fluorophenyl)ethanone
CID 63738108
1-(2-chloro-4-fluorophenyl)-3-(2-chlorophenyl)propan-2-one
CID 55096413
2-(1-benzothiophen-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone
CID 63738642
1-(2-chloro-4-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-one
CID 63034230
2-(1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)ethanone
CID 81491388
1-(2-chloro-4-fluorophenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 62796856
2-(1-benzothiophen-3-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 46261254
1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-fluorophenyl)propan-2-one
CID 63410407
1-(2-chloro-4-fluorophenyl)-5-hydroxypentan-2-one
CID 106677431
1-(2-chloro-4-fluorophenyl)-4-phenoxybutan-2-one
CID 62622233
N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 87005686

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one (CID 63738285) is 1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one is O=C(Cc1ccc(F)cc1Cl)Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one?
The InChIKey is LUOQOBNXXXLVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFOS/c18-16-9-13(19)6-5-11(16)7-14(20)8-12-10-21-17-4-2-1-3-15(12)17/h1-6,9-10H,7-8H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one?
1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one has a molecular weight of 318.80 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one is sourced from PubChem (CID 63738285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).