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

C24H20FN3O4S — CID 15996038

IUPAC3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccc(C)c(F)c4)ccc3c2=O)c(OC)c1
InChIInChI=1S/C24H20FN3O4S/c1-13-4-6-15(11-18(13)25)26-22(29)14-5-8-17-19(10-14)27-24(33)28(23(17)30)20-9-7-16(31-2)12-21(20)32-3/h4-12H,1-3H3,(H,26,29)(H,27,33)
InChIKeyFFLSCKNQLIYUMN-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.77
Rot. Bonds5

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

3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 15996038) has the molecular formula C24H20FN3O4S and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID15996038
Molecular FormulaC24H20FN3O4S
Molecular Weight465.51 g/mol
Exact Mass465.12
IUPAC Name3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccc(C)c(F)c4)ccc3c2=O)c(OC)c1
InChIInChI=1S/C24H20FN3O4S/c1-13-4-6-15(11-18(13)25)26-22(29)14-5-8-17-19(10-14)27-24(33)28(23(17)30)20-9-7-16(31-2)12-21(20)32-3/h4-12H,1-3H3,(H,26,29)(H,27,33)
InChIKeyFFLSCKNQLIYUMN-UHFFFAOYSA-N
XLogP4.77
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.77
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-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 15996038) is 3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccc(C)c(F)c4)ccc3c2=O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is FFLSCKNQLIYUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4S/c1-13-4-6-15(11-18(13)25)26-22(29)14-5-8-17-19(10-14)27-24(33)28(23(17)30)20-9-7-16(31-2)12-21(20)32-3/h4-12H,1-3H3,(H,26,29)(H,27,33).
What are the key properties of 3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 4.77, 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-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 15996038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).