3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide

C23H27N3O4S — CID 3496295

IUPAC3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide
SMILESCCOc1cc2[nH]c(=S)n(CCC(=O)NCCc3ccccc3)c(=O)c2cc1OCC
InChIInChI=1S/C23H27N3O4S/c1-3-29-19-14-17-18(15-20(19)30-4-2)25-23(31)26(22(17)28)13-11-21(27)24-12-10-16-8-6-5-7-9-16/h5-9,14-15H,3-4,10-13H2,1-2H3,(H,24,27)(H,25,31)
InChIKeyWVMUIDWMJJEZPQ-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.61
Rot. Bonds10

About 3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide

3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide (PubChem CID 3496295) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide
PubChem CID3496295
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide
SMILESCCOc1cc2[nH]c(=S)n(CCC(=O)NCCc3ccccc3)c(=O)c2cc1OCC
InChIInChI=1S/C23H27N3O4S/c1-3-29-19-14-17-18(15-20(19)30-4-2)25-23(31)26(22(17)28)13-11-21(27)24-12-10-16-8-6-5-7-9-16/h5-9,14-15H,3-4,10-13H2,1-2H3,(H,24,27)(H,25,31)
InChIKeyWVMUIDWMJJEZPQ-UHFFFAOYSA-N
XLogP3.61
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide
CID 4159852
4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid
CID 4154798
6-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide
CID 15988281
N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 24550702
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide
CID 4068208
3-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 46506321
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 56578504
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 3574267
6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3243613
ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate
CID 46370258
6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5044544
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
CID 46369052

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide (CID 3496295) is 3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide is CCOc1cc2[nH]c(=S)n(CCC(=O)NCCc3ccccc3)c(=O)c2cc1OCC.
What is the InChIKey of 3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide?
The InChIKey is WVMUIDWMJJEZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-3-29-19-14-17-18(15-20(19)30-4-2)25-23(31)26(22(17)28)13-11-21(27)24-12-10-16-8-6-5-7-9-16/h5-9,14-15H,3-4,10-13H2,1-2H3,(H,24,27)(H,25,31).
What are the key properties of 3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide?
3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide has a molecular weight of 441.55 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 3496295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).