3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one

C20H20ClN3O2S — CID 78341963

IUPAC3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C1C2C=C(N3CCOCC3)C=CC2=NC(=S)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O2S/c21-15-3-1-14(2-4-15)7-8-24-19(25)17-13-16(23-9-11-26-12-10-23)5-6-18(17)22-20(24)27/h1-6,13,17H,7-12H2
InChIKeyGXJJDQZXUIXOIW-UHFFFAOYSA-N
MW401.92 g/mol
LogP2.85
Rot. Bonds4

About 3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one

3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78341963) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78341963
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C1C2C=C(N3CCOCC3)C=CC2=NC(=S)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O2S/c21-15-3-1-14(2-4-15)7-8-24-19(25)17-13-16(23-9-11-26-12-10-23)5-6-18(17)22-20(24)27/h1-6,13,17H,7-12H2
InChIKeyGXJJDQZXUIXOIW-UHFFFAOYSA-N
XLogP2.85
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one (CID 78341963) is 3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one is O=C1C2C=C(N3CCOCC3)C=CC2=NC(=S)N1CCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is GXJJDQZXUIXOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c21-15-3-1-14(2-4-15)7-8-24-19(25)17-13-16(23-9-11-26-12-10-23)5-6-18(17)22-20(24)27/h1-6,13,17H,7-12H2.
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 401.92 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78341963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).