4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile

C23H13ClFNO2S — CID 11373547

IUPAC4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2sc3ccccc3c2OCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C23H13ClFNO2S/c24-19-11-17(25)10-9-16(19)13-28-22-18-3-1-2-4-20(18)29-23(22)21(27)15-7-5-14(12-26)6-8-15/h1-11H,13H2
InChIKeyCNNIOXAWNMIOMR-UHFFFAOYSA-N
MW421.88 g/mol
LogP6.38
Rot. Bonds5

About 4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile

4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile (PubChem CID 11373547) has the molecular formula C23H13ClFNO2S and a molecular weight of 421.88 g/mol. Its IUPAC name is 4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile
PubChem CID11373547
Molecular FormulaC23H13ClFNO2S
Molecular Weight421.88 g/mol
Exact Mass421.03
IUPAC Name4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2sc3ccccc3c2OCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C23H13ClFNO2S/c24-19-11-17(25)10-9-16(19)13-28-22-18-3-1-2-4-20(18)29-23(22)21(27)15-7-5-14(12-26)6-8-15/h1-11H,13H2
InChIKeyCNNIOXAWNMIOMR-UHFFFAOYSA-N
XLogP6.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile?
The IUPAC name of 4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile (CID 11373547) is 4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile is N#Cc1ccc(C(=O)c2sc3ccccc3c2OCc2ccc(F)cc2Cl)cc1.
What is the InChIKey of 4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile?
The InChIKey is CNNIOXAWNMIOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClFNO2S/c24-19-11-17(25)10-9-16(19)13-28-22-18-3-1-2-4-20(18)29-23(22)21(27)15-7-5-14(12-26)6-8-15/h1-11H,13H2.
What are the key properties of 4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile?
4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile has a molecular weight of 421.88 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chloro-4-fluorophenyl)methoxy]-1-benzothiophene-2-carbonyl]benzonitrile is sourced from PubChem (CID 11373547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).