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

C19H18ClN3O2S — CID 78341957

IUPAC3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C1C2C=C(N3CCOCC3)C=CC2=NC(=S)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O2S/c20-14-3-1-13(2-4-14)12-23-18(24)16-11-15(22-7-9-25-10-8-22)5-6-17(16)21-19(23)26/h1-6,11,16H,7-10,12H2
InChIKeyFBYIBWAHSQUOAT-UHFFFAOYSA-N
MW387.89 g/mol
LogP2.81
Rot. Bonds3

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

3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78341957) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78341957
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C1C2C=C(N3CCOCC3)C=CC2=NC(=S)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O2S/c20-14-3-1-13(2-4-14)12-23-18(24)16-11-15(22-7-9-25-10-8-22)5-6-17(16)21-19(23)26/h1-6,11,16H,7-10,12H2
InChIKeyFBYIBWAHSQUOAT-UHFFFAOYSA-N
XLogP2.81
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 52.81
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-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one (CID 78341957) is 3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one is O=C1C2C=C(N3CCOCC3)C=CC2=NC(=S)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is FBYIBWAHSQUOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c20-14-3-1-13(2-4-14)12-23-18(24)16-11-15(22-7-9-25-10-8-22)5-6-17(16)21-19(23)26/h1-6,11,16H,7-10,12H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 387.89 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78341957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).