6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C20H29N3O3S — CID 4100913

IUPAC6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2[nH]c(=S)n(CCN3CCCCC3C)c(=O)c2cc1OCC
InChIInChI=1S/C20H29N3O3S/c1-4-25-17-12-15-16(13-18(17)26-5-2)21-20(27)23(19(15)24)11-10-22-9-7-6-8-14(22)3/h12-14H,4-11H2,1-3H3,(H,21,27)
InChIKeyIULJJIUOFBTKTH-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.73
Rot. Bonds7

About 6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4100913) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4100913
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2[nH]c(=S)n(CCN3CCCCC3C)c(=O)c2cc1OCC
InChIInChI=1S/C20H29N3O3S/c1-4-25-17-12-15-16(13-18(17)26-5-2)21-20(27)23(19(15)24)11-10-22-9-7-6-8-14(22)3/h12-14H,4-11H2,1-3H3,(H,21,27)
InChIKeyIULJJIUOFBTKTH-UHFFFAOYSA-N
XLogP3.73
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.73
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-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 92694708
6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3243613
6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5044544
3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 2967752
4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid
CID 4154798
ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate
CID 46370258
3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 3261614
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 4156591
3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 3250404
6,7-diethoxy-3-(oxolan-2-ylmethyl)-1H-quinazoline-2,4-dione
CID 4298608
3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide
CID 3496295
3-ethoxy-4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]benzaldehyde
CID 26365394

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 4100913) is 6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is CCOc1cc2[nH]c(=S)n(CCN3CCCCC3C)c(=O)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is IULJJIUOFBTKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-4-25-17-12-15-16(13-18(17)26-5-2)21-20(27)23(19(15)24)11-10-22-9-7-6-8-14(22)3/h12-14H,4-11H2,1-3H3,(H,21,27).
What are the key properties of 6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 391.54 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4100913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).