5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile

C18H22ClN3OS — CID 112777897

IUPAC5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile
SMILESCCCCCn1c(SCCCCC#N)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H22ClN3OS/c1-2-3-6-11-22-17(23)15-9-8-14(19)13-16(15)21-18(22)24-12-7-4-5-10-20/h8-9,13H,2-7,11-12H2,1H3
InChIKeyAPBADTSEKOVVOO-UHFFFAOYSA-N
MW363.91 g/mol
LogP5.03
Rot. Bonds9

About 5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile

5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile (PubChem CID 112777897) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile.

Molecular Properties

Compound Name5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile
PubChem CID112777897
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile
SMILESCCCCCn1c(SCCCCC#N)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H22ClN3OS/c1-2-3-6-11-22-17(23)15-9-8-14(19)13-16(15)21-18(22)24-12-7-4-5-10-20/h8-9,13H,2-7,11-12H2,1H3
InChIKeyAPBADTSEKOVVOO-UHFFFAOYSA-N
XLogP5.03
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.91
LogP ≤ 55.03
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-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112775432
7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one
CID 112777915
2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 112777902
N-tert-butyl-2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylacetamide
CID 7797003
7-chloro-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-pentylquinazolin-4-one
CID 84603704
4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile
CID 7804647
4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile
CID 4783005
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 2488390
N-butyl-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 7738113
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 2488402
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2488330
methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 112778275

Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile?
The IUPAC name of 5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile (CID 112777897) is 5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile.
What is the SMILES notation for 5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile?
The canonical SMILES for 5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile is CCCCCn1c(SCCCCC#N)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile?
The InChIKey is APBADTSEKOVVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-2-3-6-11-22-17(23)15-9-8-14(19)13-16(15)21-18(22)24-12-7-4-5-10-20/h8-9,13H,2-7,11-12H2,1H3.
What are the key properties of 5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile?
5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile has a molecular weight of 363.91 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile is sourced from PubChem (CID 112777897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).