3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile

C16H10ClNOS — CID 1489756

IUPAC3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccccc2c1OCc1cccc(Cl)c1
InChIInChI=1S/C16H10ClNOS/c17-12-5-3-4-11(8-12)10-19-16-13-6-1-2-7-14(13)20-15(16)9-18/h1-8H,10H2
InChIKeyLVPNSOXMOFXCKK-UHFFFAOYSA-N
MW299.78 g/mol
LogP5.01
Rot. Bonds3

About 3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile

3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile (PubChem CID 1489756) has the molecular formula C16H10ClNOS and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile
PubChem CID1489756
Molecular FormulaC16H10ClNOS
Molecular Weight299.78 g/mol
Exact Mass299.02
IUPAC Name3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccccc2c1OCc1cccc(Cl)c1
InChIInChI=1S/C16H10ClNOS/c17-12-5-3-4-11(8-12)10-19-16-13-6-1-2-7-14(13)20-15(16)9-18/h1-8H,10H2
InChIKeyLVPNSOXMOFXCKK-UHFFFAOYSA-N
XLogP5.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.78
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methoxy]-6-methoxybenzonitrile
CID 53423180
2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile
CID 11311732
4-[(3-chlorophenyl)methoxy]naphthalen-1-amine
CID 63690468
2,4-diamino-6-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397352
2-[(3-chlorophenyl)methoxy]phenol
CID 18947333
1-[4-[(3-chlorophenyl)methoxy]-3,5-dimethylphenyl]-N-methylmethanamine
CID 60879302
1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile
CID 134977962
4-[3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carbonyl]benzonitrile
CID 11373984
1-(chloromethyl)-2-[(3-chlorophenyl)methoxy]naphthalene
CID 43505675
[4-[(3-chlorophenyl)methoxy]-3,5-dimethylphenyl]methanol
CID 28933245
2-[(3-chlorophenyl)methoxy]-1,3-dimethoxy-5-methylbenzene
CID 59303411
2-[(3-chlorophenyl)methoxy]-3-fluoroaniline
CID 104831215

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile (CID 1489756) is 3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile is N#Cc1sc2ccccc2c1OCc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile?
The InChIKey is LVPNSOXMOFXCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNOS/c17-12-5-3-4-11(8-12)10-19-16-13-6-1-2-7-14(13)20-15(16)9-18/h1-8H,10H2.
What are the key properties of 3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile?
3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile has a molecular weight of 299.78 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methoxy]-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 1489756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).