4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile

C17H18ClN3OS — CID 4783005

IUPAC4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile
SMILESN#CCCCSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1
InChIInChI=1S/C17H18ClN3OS/c18-12-7-8-14-15(11-12)20-17(23-10-4-3-9-19)21(16(14)22)13-5-1-2-6-13/h7-8,11,13H,1-6,10H2
InChIKeyLEPJMYNFWRKFMG-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.56
Rot. Bonds5

About 4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile

4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile (PubChem CID 4783005) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile.

Molecular Properties

Compound Name4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile
PubChem CID4783005
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile
SMILESN#CCCCSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1
InChIInChI=1S/C17H18ClN3OS/c18-12-7-8-14-15(11-12)20-17(23-10-4-3-9-19)21(16(14)22)13-5-1-2-6-13/h7-8,11,13H,1-6,10H2
InChIKeyLEPJMYNFWRKFMG-UHFFFAOYSA-N
XLogP4.56
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile?
The IUPAC name of 4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile (CID 4783005) is 4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile.
What is the SMILES notation for 4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile?
The canonical SMILES for 4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile is N#CCCCSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1.
What is the InChIKey of 4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile?
The InChIKey is LEPJMYNFWRKFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c18-12-7-8-14-15(11-12)20-17(23-10-4-3-9-19)21(16(14)22)13-5-1-2-6-13/h7-8,11,13H,1-6,10H2.
What are the key properties of 4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile?
4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile has a molecular weight of 347.87 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile is sourced from PubChem (CID 4783005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).