[4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate

C22H21N3O3S — CID 2328219

IUPAC[4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate
SMILESCC1(C)C=C2NC(=S)N[C@@H](c3ccc(OC(=O)c4cccnc4)cc3)[C@@H]2C(=O)C1
InChIInChI=1S/C22H21N3O3S/c1-22(2)10-16-18(17(26)11-22)19(25-21(29)24-16)13-5-7-15(8-6-13)28-20(27)14-4-3-9-23-12-14/h3-10,12,18-19H,11H2,1-2H3,(H2,24,25,29)/t18-,19-/m0/s1
InChIKeyUZWMDUVXTIUIOX-OALUTQOASA-N
MW407.50 g/mol
LogP3.32
Rot. Bonds3

About [4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate

[4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate (PubChem CID 2328219) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is [4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate
PubChem CID2328219
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name[4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate
SMILESCC1(C)C=C2NC(=S)N[C@@H](c3ccc(OC(=O)c4cccnc4)cc3)[C@@H]2C(=O)C1
InChIInChI=1S/C22H21N3O3S/c1-22(2)10-16-18(17(26)11-22)19(25-21(29)24-16)13-5-7-15(8-6-13)28-20(27)14-4-3-9-23-12-14/h3-10,12,18-19H,11H2,1-2H3,(H2,24,25,29)/t18-,19-/m0/s1
InChIKeyUZWMDUVXTIUIOX-OALUTQOASA-N
XLogP3.32
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate (CID 2328219) is [4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate is CC1(C)C=C2NC(=S)N[C@@H](c3ccc(OC(=O)c4cccnc4)cc3)[C@@H]2C(=O)C1.
What is the InChIKey of [4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate?
The InChIKey is UZWMDUVXTIUIOX-OALUTQOASA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-22(2)10-16-18(17(26)11-22)19(25-21(29)24-16)13-5-7-15(8-6-13)28-20(27)14-4-3-9-23-12-14/h3-10,12,18-19H,11H2,1-2H3,(H2,24,25,29)/t18-,19-/m0/s1.
What are the key properties of [4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate?
[4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 2328219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).