3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one

C20H22N2O3S — CID 22108087

IUPAC3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCCOc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1OCCC
InChIInChI=1S/C20H22N2O3S/c1-3-11-24-17-10-9-14(13-18(17)25-12-4-2)22-19(23)15-7-5-6-8-16(15)21-20(22)26/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,26)
InChIKeyMHPQCLBBZAFUSD-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.63
Rot. Bonds7

About 3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 22108087) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID22108087
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCCOc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1OCCC
InChIInChI=1S/C20H22N2O3S/c1-3-11-24-17-10-9-14(13-18(17)25-12-4-2)22-19(23)15-7-5-6-8-16(15)21-20(22)26/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,26)
InChIKeyMHPQCLBBZAFUSD-UHFFFAOYSA-N
XLogP4.63
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.63
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-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 22108087) is 3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one is CCCOc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1OCCC.
What is the InChIKey of 3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is MHPQCLBBZAFUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-11-24-17-10-9-14(13-18(17)25-12-4-2)22-19(23)15-7-5-6-8-16(15)21-20(22)26/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,26).
What are the key properties of 3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 370.47 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 22108087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).