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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Related Compounds

6,7-Dimethoxy-2,4(1H,3H)-quinazolinedione
CID 120081
2-(3,4-dimethoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 484122
4-[2-(6,7-dimethoxy-4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)ethyl]benzenesulfonamide
CID 1945421
3-(1,3-benzodioxol-5-ylmethyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 866361
Methyl 4,5-dimethoxy-2-(pyrrolidine-1-carbothioylamino)benzoate
CID 1946601
6,7-dimethoxy-3-(4-methylphenyl)-1H-quinazoline-2,4-dione
CID 718445
3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxyquinazoline-2,4(1H,3H)-dione
CID 3240040
7-{4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl}-6-thioxo-6,7-dihydro[1,3]dioxolo[4,5-g]quinazolin-8(5H)-one
CID 3244875
3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
CID 4322106
2-[6,7-Dimethoxy-2,4-dioxo-3-(2-phenylethyl)-1,2,3,4-tetrahydroquinazolin-1-YL]-N-phenylacetamide
CID 15989492
3-amino-6,7-dimethoxy-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 772603
Methyl 4,5-dimethoxy-2-{[(4-methylpiperazinyl)thioxomethyl]amino}benzoate
CID 1252212

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).