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

C17H12BrFOS — CID 58057300

IUPAC1-(3-bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)cc1)c1sc2ccccc2c1Br
InChIInChI=1S/C17H12BrFOS/c18-16-13-3-1-2-4-15(13)21-17(16)14(20)10-7-11-5-8-12(19)9-6-11/h1-6,8-9H,7,10H2
InChIKeyRZQNEFNSVGELEP-UHFFFAOYSA-N
MW363.25 g/mol
LogP5.62
Rot. Bonds4

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

1-(3-bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one (PubChem CID 58057300) has the molecular formula C17H12BrFOS and a molecular weight of 363.25 g/mol. Its IUPAC name is 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one
PubChem CID58057300
Molecular FormulaC17H12BrFOS
Molecular Weight363.25 g/mol
Exact Mass361.98
IUPAC Name1-(3-bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)cc1)c1sc2ccccc2c1Br
InChIInChI=1S/C17H12BrFOS/c18-16-13-3-1-2-4-15(13)21-17(16)14(20)10-7-11-5-8-12(19)9-6-11/h1-6,8-9H,7,10H2
InChIKeyRZQNEFNSVGELEP-UHFFFAOYSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.25
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one (CID 58057300) is 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one is O=C(CCc1ccc(F)cc1)c1sc2ccccc2c1Br.
What is the InChIKey of 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one?
The InChIKey is RZQNEFNSVGELEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFOS/c18-16-13-3-1-2-4-15(13)21-17(16)14(20)10-7-11-5-8-12(19)9-6-11/h1-6,8-9H,7,10H2.
What are the key properties of 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one?
1-(3-bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one has a molecular weight of 363.25 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 58057300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).