N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C23H19N3O2S — CID 15994607

IUPACN-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=S)[nH]c3c2)c1
InChIInChI=1S/C23H19N3O2S/c1-14-10-15(2)12-17(11-14)24-21(27)16-8-9-19-20(13-16)25-23(29)26(22(19)28)18-6-4-3-5-7-18/h3-13H,1-2H3,(H,24,27)(H,25,29)
InChIKeyNVORZMPXEHVLSI-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.92
Rot. Bonds3

About N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 15994607) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID15994607
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC NameN-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=S)[nH]c3c2)c1
InChIInChI=1S/C23H19N3O2S/c1-14-10-15(2)12-17(11-14)24-21(27)16-8-9-19-20(13-16)25-23(29)26(22(19)28)18-6-4-3-5-7-18/h3-13H,1-2H3,(H,24,27)(H,25,29)
InChIKeyNVORZMPXEHVLSI-UHFFFAOYSA-N
XLogP4.92
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23822188
N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24502563
N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 24502854
N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 18204234
N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46427144
N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24646323
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 4305601
N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4080808
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3639013
N-(3,5-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215323
N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3408389
3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5143124

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 15994607) is N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cc1cc(C)cc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=S)[nH]c3c2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is NVORZMPXEHVLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-14-10-15(2)12-17(11-14)24-21(27)16-8-9-19-20(13-16)25-23(29)26(22(19)28)18-6-4-3-5-7-18/h3-13H,1-2H3,(H,24,27)(H,25,29).
What are the key properties of N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 15994607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).