methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

C19H24N2O3S — CID 74711281

IUPACmethyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(c3ccc(C(C)C)cc3)C(=S)NC2C1
InChIInChI=1S/C19H24N2O3S/c1-11(2)12-4-7-14(8-5-12)21-17(22)15-9-6-13(18(23)24-3)10-16(15)20-19(21)25/h4-5,7-8,11,13,15-16H,6,9-10H2,1-3H3,(H,20,25)
InChIKeyRFDJWRWDZHMWGU-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.99
Rot. Bonds3

About methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (PubChem CID 74711281) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
PubChem CID74711281
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Namemethyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(c3ccc(C(C)C)cc3)C(=S)NC2C1
InChIInChI=1S/C19H24N2O3S/c1-11(2)12-4-7-14(8-5-12)21-17(22)15-9-6-13(18(23)24-3)10-16(15)20-19(21)25/h4-5,7-8,11,13,15-16H,6,9-10H2,1-3H3,(H,20,25)
InChIKeyRFDJWRWDZHMWGU-UHFFFAOYSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
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 methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (CID 74711281) is methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is COC(=O)C1CCC2C(=O)N(c3ccc(C(C)C)cc3)C(=S)NC2C1.
What is the InChIKey of methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The InChIKey is RFDJWRWDZHMWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-11(2)12-4-7-14(8-5-12)21-17(22)15-9-6-13(18(23)24-3)10-16(15)20-19(21)25/h4-5,7-8,11,13,15-16H,6,9-10H2,1-3H3,(H,20,25).
What are the key properties of methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate has a molecular weight of 360.48 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 74711281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).