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

C24H21N3O4S — CID 3417462

IUPACN-benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccccc4)ccc3c2=O)c(OC)c1
InChIInChI=1S/C24H21N3O4S/c1-30-17-9-11-20(21(13-17)31-2)27-23(29)18-10-8-16(12-19(18)26-24(27)32)22(28)25-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,25,28)(H,26,32)
InChIKeyLQGJMRHFPYQLMP-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.00
Rot. Bonds6

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

N-benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 3417462) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID3417462
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC NameN-benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccccc4)ccc3c2=O)c(OC)c1
InChIInChI=1S/C24H21N3O4S/c1-30-17-9-11-20(21(13-17)31-2)27-23(29)18-10-8-16(12-19(18)26-24(27)32)22(28)25-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,25,28)(H,26,32)
InChIKeyLQGJMRHFPYQLMP-UHFFFAOYSA-N
XLogP4.00
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.00
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 N-benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 3417462) is N-benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccccc4)ccc3c2=O)c(OC)c1.
What is the InChIKey of N-benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is LQGJMRHFPYQLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-30-17-9-11-20(21(13-17)31-2)27-23(29)18-10-8-16(12-19(18)26-24(27)32)22(28)25-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,25,28)(H,26,32).
What are the key properties of N-benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3417462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).