4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile

C18H12ClNOS — CID 67255311

IUPAC4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile
SMILESCOc1cc(Cl)ccc1-c1cscc1-c1ccc(C#N)cc1
InChIInChI=1S/C18H12ClNOS/c1-21-18-8-14(19)6-7-15(18)17-11-22-10-16(17)13-4-2-12(9-20)3-5-13/h2-8,10-11H,1H3
InChIKeyRBVOVDVEMCUSEN-UHFFFAOYSA-N
MW325.82 g/mol
LogP5.62
Rot. Bonds3

About 4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile

4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile (PubChem CID 67255311) has the molecular formula C18H12ClNOS and a molecular weight of 325.82 g/mol. Its IUPAC name is 4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile
PubChem CID67255311
Molecular FormulaC18H12ClNOS
Molecular Weight325.82 g/mol
Exact Mass325.03
IUPAC Name4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile
SMILESCOc1cc(Cl)ccc1-c1cscc1-c1ccc(C#N)cc1
InChIInChI=1S/C18H12ClNOS/c1-21-18-8-14(19)6-7-15(18)17-11-22-10-16(17)13-4-2-12(9-20)3-5-13/h2-8,10-11H,1H3
InChIKeyRBVOVDVEMCUSEN-UHFFFAOYSA-N
XLogP5.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.82
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]phenol
CID 67255854
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3-(5-chloro-2-hydroxyphenyl)-4-methoxybenzonitrile
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4-(4-chloro-2-methoxyphenyl)pyridin-1-ium
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4-(3,4-dimethoxyphenyl)benzonitrile
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1-(4-chloro-2-methoxyphenyl)-2,3,4,5,6-pentafluorobenzene
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4-(5-bromo-3-methoxythiophen-2-yl)benzonitrile
CID 121013654
4-chloro-3-(4-methoxyphenyl)benzonitrile
CID 172914949
3-(4-chlorophenyl)-4-fluorobenzonitrile
CID 82115906
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
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CID 58902887
4-fluoro-3-(4-hydroxy-3-methoxyphenyl)benzonitrile
CID 53220839

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile?
The IUPAC name of 4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile (CID 67255311) is 4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile is COc1cc(Cl)ccc1-c1cscc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile?
The InChIKey is RBVOVDVEMCUSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNOS/c1-21-18-8-14(19)6-7-15(18)17-11-22-10-16(17)13-4-2-12(9-20)3-5-13/h2-8,10-11H,1H3.
What are the key properties of 4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile?
4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile has a molecular weight of 325.82 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile is sourced from PubChem (CID 67255311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).