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

C20H18ClN3OS — CID 112779640

IUPAC5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
SMILESCc1c(Cl)cccc1-n1c(SCCCCC#N)nc2ccccc2c1=O
InChIInChI=1S/C20H18ClN3OS/c1-14-16(21)9-7-11-18(14)24-19(25)15-8-3-4-10-17(15)23-20(24)26-13-6-2-5-12-22/h3-4,7-11H,2,5-6,13H2,1H3
InChIKeyBATVZGWFSMKUIG-UHFFFAOYSA-N
MW383.90 g/mol
LogP5.13
Rot. Bonds6

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

5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile (PubChem CID 112779640) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile.

Molecular Properties

Compound Name5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
PubChem CID112779640
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
SMILESCc1c(Cl)cccc1-n1c(SCCCCC#N)nc2ccccc2c1=O
InChIInChI=1S/C20H18ClN3OS/c1-14-16(21)9-7-11-18(14)24-19(25)15-8-3-4-10-17(15)23-20(24)26-13-6-2-5-12-22/h3-4,7-11H,2,5-6,13H2,1H3
InChIKeyBATVZGWFSMKUIG-UHFFFAOYSA-N
XLogP5.13
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 55.13
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

5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 2561551
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16532642
4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 7437989
4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 9329481
3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
CID 7853586
N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8911153
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 16532701
methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 41467132
4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile
CID 7804647
3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833466
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 23994674
N-(2-cyanoethyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4793644

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile?
The IUPAC name of 5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile (CID 112779640) is 5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile.
What is the SMILES notation for 5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile?
The canonical SMILES for 5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile is Cc1c(Cl)cccc1-n1c(SCCCCC#N)nc2ccccc2c1=O.
What is the InChIKey of 5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile?
The InChIKey is BATVZGWFSMKUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-14-16(21)9-7-11-18(14)24-19(25)15-8-3-4-10-17(15)23-20(24)26-13-6-2-5-12-22/h3-4,7-11H,2,5-6,13H2,1H3.
What are the key properties of 5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile?
5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile has a molecular weight of 383.90 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile is sourced from PubChem (CID 112779640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).