6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

C18H18N2O4S — CID 5068572

IUPAC6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(Cn2c(=S)[nH]c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C18H18N2O4S/c1-22-12-6-4-11(5-7-12)10-20-17(21)13-8-15(23-2)16(24-3)9-14(13)19-18(20)25/h4-9H,10H2,1-3H3,(H,19,25)
InChIKeyDFUMSTZRGWEMLS-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.13
Rot. Bonds5

About 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 5068572) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID5068572
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(Cn2c(=S)[nH]c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C18H18N2O4S/c1-22-12-6-4-11(5-7-12)10-20-17(21)13-8-15(23-2)16(24-3)9-14(13)19-18(20)25/h4-9H,10H2,1-3H3,(H,19,25)
InChIKeyDFUMSTZRGWEMLS-UHFFFAOYSA-N
XLogP3.13
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
3-[(2-Methoxyphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 866360
N-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]acetamide
CID 624917
2-(3-ethoxy-4-hydroxyphenyl)-3-propyl-2,3-dihydroquinazolin-4(1H)-one
CID 2887735
2-(3,4-dimethoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 484122
N-(6,7-dimethoxy-4-oxo-1,4-dihydroquinazolin-2-yl)benzamide
CID 135399549
4-[2-(6,7-dimethoxy-4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)ethyl]benzenesulfonamide
CID 1945421
6,7-Dimethoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-quinazoline-2,4-dione
CID 10456471
4-(1-benzyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 15989301
3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-(tetrahydrofuran-2-ylmethyl)propanamide
CID 16193993
4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127025593
4-[2-(7-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044835

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 5068572) is 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc(Cn2c(=S)[nH]c3cc(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is DFUMSTZRGWEMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-22-12-6-4-11(5-7-12)10-20-17(21)13-8-15(23-2)16(24-3)9-14(13)19-18(20)25/h4-9H,10H2,1-3H3,(H,19,25).
What are the key properties of 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 358.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 5068572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).