4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid

C16H20N2O5S — CID 4154798

IUPAC4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid
SMILESCCOc1cc2[nH]c(=S)n(CCCC(=O)O)c(=O)c2cc1OCC
InChIInChI=1S/C16H20N2O5S/c1-3-22-12-8-10-11(9-13(12)23-4-2)17-16(24)18(15(10)21)7-5-6-14(19)20/h8-9H,3-7H2,1-2H3,(H,17,24)(H,19,20)
InChIKeyDXZBEZCWWPHNIN-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.72
Rot. Bonds8

About 4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid

4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid (PubChem CID 4154798) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid
PubChem CID4154798
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid
SMILESCCOc1cc2[nH]c(=S)n(CCCC(=O)O)c(=O)c2cc1OCC
InChIInChI=1S/C16H20N2O5S/c1-3-22-12-8-10-11(9-13(12)23-4-2)17-16(24)18(15(10)21)7-5-6-14(19)20/h8-9H,3-7H2,1-2H3,(H,17,24)(H,19,20)
InChIKeyDXZBEZCWWPHNIN-UHFFFAOYSA-N
XLogP2.72
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid?
The IUPAC name of 4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid (CID 4154798) is 4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid.
What is the SMILES notation for 4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid?
The canonical SMILES for 4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid is CCOc1cc2[nH]c(=S)n(CCCC(=O)O)c(=O)c2cc1OCC.
What is the InChIKey of 4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid?
The InChIKey is DXZBEZCWWPHNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-3-22-12-8-10-11(9-13(12)23-4-2)17-16(24)18(15(10)21)7-5-6-14(19)20/h8-9H,3-7H2,1-2H3,(H,17,24)(H,19,20).
What are the key properties of 4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid?
4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid has a molecular weight of 352.41 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid is sourced from PubChem (CID 4154798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).