3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid

C17H14N2O5S — CID 3439773

IUPAC3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
SMILESCOc1ccc(OC)c(-n2c(=S)[nH]c3cc(C(=O)O)ccc3c2=O)c1
InChIInChI=1S/C17H14N2O5S/c1-23-10-4-6-14(24-2)13(8-10)19-15(20)11-5-3-9(16(21)22)7-12(11)18-17(19)25/h3-8H,1-2H3,(H,18,25)(H,21,22)
InChIKeyOTVZAJUDLQAVCO-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.76
Rot. Bonds4

About 3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid

3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid (PubChem CID 3439773) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
PubChem CID3439773
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
SMILESCOc1ccc(OC)c(-n2c(=S)[nH]c3cc(C(=O)O)ccc3c2=O)c1
InChIInChI=1S/C17H14N2O5S/c1-23-10-4-6-14(24-2)13(8-10)19-15(20)11-5-3-9(16(21)22)7-12(11)18-17(19)25/h3-8H,1-2H3,(H,18,25)(H,21,22)
InChIKeyOTVZAJUDLQAVCO-UHFFFAOYSA-N
XLogP2.76
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.76
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 3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid (CID 3439773) is 3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid is COc1ccc(OC)c(-n2c(=S)[nH]c3cc(C(=O)O)ccc3c2=O)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The InChIKey is OTVZAJUDLQAVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-23-10-4-6-14(24-2)13(8-10)19-15(20)11-5-3-9(16(21)22)7-12(11)18-17(19)25/h3-8H,1-2H3,(H,18,25)(H,21,22).
What are the key properties of 3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid has a molecular weight of 358.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 3439773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).