3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one

C13H14N2O3S — CID 3620861

IUPAC3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc2[nH]c(=S)n(C3CC3)c(=O)c2cc1OC
InChIInChI=1S/C13H14N2O3S/c1-17-10-5-8-9(6-11(10)18-2)14-13(19)15(12(8)16)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,14,19)
InChIKeyBOMHESKRRZZQFW-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.41
Rot. Bonds3

About 3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one

3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3620861) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3620861
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc2[nH]c(=S)n(C3CC3)c(=O)c2cc1OC
InChIInChI=1S/C13H14N2O3S/c1-17-10-5-8-9(6-11(10)18-2)14-13(19)15(12(8)16)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,14,19)
InChIKeyBOMHESKRRZZQFW-UHFFFAOYSA-N
XLogP2.41
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one (CID 3620861) is 3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one is COc1cc2[nH]c(=S)n(C3CC3)c(=O)c2cc1OC.
What is the InChIKey of 3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is BOMHESKRRZZQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-17-10-5-8-9(6-11(10)18-2)14-13(19)15(12(8)16)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,14,19).
What are the key properties of 3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 278.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3620861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).