2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid

C20H20N2O5S — CID 4163357

IUPAC2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid
SMILESCCOc1cc2[nH]c(=S)n(-c3ccc(CC(=O)O)cc3)c(=O)c2cc1OCC
InChIInChI=1S/C20H20N2O5S/c1-3-26-16-10-14-15(11-17(16)27-4-2)21-20(28)22(19(14)25)13-7-5-12(6-8-13)9-18(23)24/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,28)(H,23,24)
InChIKeyURKWCFCCQHYRGJ-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.47
Rot. Bonds7

About 2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid

2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid (PubChem CID 4163357) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid
PubChem CID4163357
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid
SMILESCCOc1cc2[nH]c(=S)n(-c3ccc(CC(=O)O)cc3)c(=O)c2cc1OCC
InChIInChI=1S/C20H20N2O5S/c1-3-26-16-10-14-15(11-17(16)27-4-2)21-20(28)22(19(14)25)13-7-5-12(6-8-13)9-18(23)24/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,28)(H,23,24)
InChIKeyURKWCFCCQHYRGJ-UHFFFAOYSA-N
XLogP3.47
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.47
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

4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid
CID 4154798
3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 3261614
2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid
CID 71169811
3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 3250404
6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3243613
3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide
CID 3496295
6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5044544
methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289130
methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4298208
2-[4-(2,6-dimethyl-4-oxo-1-pyridinyl)phenyl]acetic acid
CID 79023796
3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 22108087
3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 3324451

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid (CID 4163357) is 2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid is CCOc1cc2[nH]c(=S)n(-c3ccc(CC(=O)O)cc3)c(=O)c2cc1OCC.
What is the InChIKey of 2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid?
The InChIKey is URKWCFCCQHYRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-3-26-16-10-14-15(11-17(16)27-4-2)21-20(28)22(19(14)25)13-7-5-12(6-8-13)9-18(23)24/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,28)(H,23,24).
What are the key properties of 2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid?
2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid has a molecular weight of 400.46 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid is sourced from PubChem (CID 4163357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).