1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one

C17H12F2OS — CID 64559645

IUPAC1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one
SMILESO=C(Cc1ccc(F)cc1F)Cc1csc2ccccc12
InChIInChI=1S/C17H12F2OS/c18-13-6-5-11(16(19)9-13)7-14(20)8-12-10-21-17-4-2-1-3-15(12)17/h1-6,9-10H,7-8H2
InChIKeyQTKWMXQNRLVCHY-UHFFFAOYSA-N
MW302.35 g/mol
LogP4.53
Rot. Bonds4

About 1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one

1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one (PubChem CID 64559645) has the molecular formula C17H12F2OS and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one
PubChem CID64559645
Molecular FormulaC17H12F2OS
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one
SMILESO=C(Cc1ccc(F)cc1F)Cc1csc2ccccc12
InChIInChI=1S/C17H12F2OS/c18-13-6-5-11(16(19)9-13)7-14(20)8-12-10-21-17-4-2-1-3-15(12)17/h1-6,9-10H,7-8H2
InChIKeyQTKWMXQNRLVCHY-UHFFFAOYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one (CID 64559645) is 1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one is O=C(Cc1ccc(F)cc1F)Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one?
The InChIKey is QTKWMXQNRLVCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2OS/c18-13-6-5-11(16(19)9-13)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-(2,4-difluorophenyl)propan-2-one?
1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one has a molecular weight of 302.35 g/mol, XLogP of 4.53, 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-(2,4-difluorophenyl)propan-2-one is sourced from PubChem (CID 64559645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).