5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile

C19H16ClN3OS — CID 2561551

IUPAC5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
SMILESN#CCCCCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3OS/c20-14-8-10-15(11-9-14)23-18(24)16-6-2-3-7-17(16)22-19(23)25-13-5-1-4-12-21/h2-3,6-11H,1,4-5,13H2
InChIKeyNHBDUMLPBWNTPF-UHFFFAOYSA-N
MW369.88 g/mol
LogP4.83
Rot. Bonds6

About 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile

5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile (PubChem CID 2561551) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
PubChem CID2561551
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
SMILESN#CCCCCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3OS/c20-14-8-10-15(11-9-14)23-18(24)16-6-2-3-7-17(16)22-19(23)25-13-5-1-4-12-21/h2-3,6-11H,1,4-5,13H2
InChIKeyNHBDUMLPBWNTPF-UHFFFAOYSA-N
XLogP4.83
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 7437989
5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112779640
3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one
CID 8007787
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 9329481
4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile
CID 7804647
methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate
CID 7953789
2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione
CID 16535355
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide
CID 4822981
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)acetamide
CID 4790609
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile?
The IUPAC name of 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile (CID 2561551) is 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile.
What is the SMILES notation for 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile?
The canonical SMILES for 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile is N#CCCCCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile?
The InChIKey is NHBDUMLPBWNTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c20-14-8-10-15(11-9-14)23-18(24)16-6-2-3-7-17(16)22-19(23)25-13-5-1-4-12-21/h2-3,6-11H,1,4-5,13H2.
What are the key properties of 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile?
5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile has a molecular weight of 369.88 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile is sourced from PubChem (CID 2561551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).