7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one

C15H18ClN3O2S — CID 3449415

IUPAC7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2[nH]c(=S)n1CCCN1CCOCC1
InChIInChI=1S/C15H18ClN3O2S/c16-11-2-3-12-13(10-11)17-15(22)19(14(12)20)5-1-4-18-6-8-21-9-7-18/h2-3,10H,1,4-9H2,(H,17,22)
InChIKeyYGXFWZQOIBYSSJ-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.43
Rot. Bonds4

About 7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one

7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3449415) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3449415
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2[nH]c(=S)n1CCCN1CCOCC1
InChIInChI=1S/C15H18ClN3O2S/c16-11-2-3-12-13(10-11)17-15(22)19(14(12)20)5-1-4-18-6-8-21-9-7-18/h2-3,10H,1,4-9H2,(H,17,22)
InChIKeyYGXFWZQOIBYSSJ-UHFFFAOYSA-N
XLogP2.43
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3449415) is 7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccc(Cl)cc2[nH]c(=S)n1CCCN1CCOCC1.
What is the InChIKey of 7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is YGXFWZQOIBYSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c16-11-2-3-12-13(10-11)17-15(22)19(14(12)20)5-1-4-18-6-8-21-9-7-18/h2-3,10H,1,4-9H2,(H,17,22).
What are the key properties of 7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 339.85 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3449415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).