3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C23H18FN3O4S — CID 23933643

IUPAC3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccc(F)cc4)ccc3c2=O)c(OC)c1
InChIInChI=1S/C23H18FN3O4S/c1-30-16-8-10-19(20(12-16)31-2)27-22(29)17-9-3-13(11-18(17)26-23(27)32)21(28)25-15-6-4-14(24)5-7-15/h3-12H,1-2H3,(H,25,28)(H,26,32)
InChIKeyJSMSDIRPHCQOFR-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.46
Rot. Bonds5

About 3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 23933643) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID23933643
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC Name3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccc(F)cc4)ccc3c2=O)c(OC)c1
InChIInChI=1S/C23H18FN3O4S/c1-30-16-8-10-19(20(12-16)31-2)27-22(29)17-9-3-13(11-18(17)26-23(27)32)21(28)25-15-6-4-14(24)5-7-15/h3-12H,1-2H3,(H,25,28)(H,26,32)
InChIKeyJSMSDIRPHCQOFR-UHFFFAOYSA-N
XLogP4.46
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.46
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-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 23933643) is 3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccc(F)cc4)ccc3c2=O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is JSMSDIRPHCQOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c1-30-16-8-10-19(20(12-16)31-2)27-22(29)17-9-3-13(11-18(17)26-23(27)32)21(28)25-15-6-4-14(24)5-7-15/h3-12H,1-2H3,(H,25,28)(H,26,32).
What are the key properties of 3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 23933643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).