N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H20N4O4S2 — CID 24646323

IUPACN-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
InChIInChI=1S/C24H20N4O4S2/c29-22(25-17-5-4-8-19(14-17)34(31,32)27-16-10-11-16)15-9-12-20-21(13-15)26-24(33)28(23(20)30)18-6-2-1-3-7-18/h1-9,12-14,16,27H,10-11H2,(H,25,29)(H,26,33)
InChIKeyYOSIMYYEFFRETL-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.74
Rot. Bonds6

About N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 24646323) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID24646323
Molecular FormulaC24H20N4O4S2
Molecular Weight492.58 g/mol
Exact Mass492.09
IUPAC NameN-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
InChIInChI=1S/C24H20N4O4S2/c29-22(25-17-5-4-8-19(14-17)34(31,32)27-16-10-11-16)15-9-12-20-21(13-15)26-24(33)28(23(20)30)18-6-2-1-3-7-18/h1-9,12-14,16,27H,10-11H2,(H,25,29)(H,26,33)
InChIKeyYOSIMYYEFFRETL-UHFFFAOYSA-N
XLogP3.74
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 15994607
N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23822188
N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 18204234
N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24502563
N-[3-(cyclopropylsulfamoyl)phenyl]-4-sulfamoylbenzamide
CID 24646340
N-[3-(cyclopropylsulfamoyl)phenyl]-3-fluorobenzamide
CID 17404523
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3639013
3-cyclohexyl-N-(3-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23793078
3-(cyclopropylsulfamoyl)-N-(3-propan-2-ylphenyl)benzamide
CID 42236607
N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4080808
3-(cyclopropylsulfamoyl)-N-pyridin-4-ylbenzamide
CID 27700197
3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid
CID 1121769

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 24646323) is N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1.
What is the InChIKey of N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is YOSIMYYEFFRETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c29-22(25-17-5-4-8-19(14-17)34(31,32)27-16-10-11-16)15-9-12-20-21(13-15)26-24(33)28(23(20)30)18-6-2-1-3-7-18/h1-9,12-14,16,27H,10-11H2,(H,25,29)(H,26,33).
What are the key properties of N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24646323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).