N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H26N4O3S — CID 4603395

IUPACN-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C24H26N4O3S/c1-16-5-7-17(8-6-16)15-25-22(30)18-9-10-19-20(14-18)26-24(32)28(23(19)31)13-3-12-27-11-2-4-21(27)29/h5-10,14H,2-4,11-13,15H2,1H3,(H,25,30)(H,26,32)
InChIKeyDBKLEOMRVMVSOZ-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.31
Rot. Bonds7

About N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4603395) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4603395
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C24H26N4O3S/c1-16-5-7-17(8-6-16)15-25-22(30)18-9-10-19-20(14-18)26-24(32)28(23(19)31)13-3-12-27-11-2-4-21(27)29/h5-10,14H,2-4,11-13,15H2,1H3,(H,25,30)(H,26,32)
InChIKeyDBKLEOMRVMVSOZ-UHFFFAOYSA-N
XLogP3.31
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5055394
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4279255
N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 40782984
N-(2,3-dimethylcyclohexyl)-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3501248
N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4248177
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541503
3-(3-methoxypropyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55415012
1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 6616193
3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55480697
3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide
CID 55735801
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4083972

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4603395) is N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is DBKLEOMRVMVSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-16-5-7-17(8-6-16)15-25-22(30)18-9-10-19-20(14-18)26-24(32)28(23(19)31)13-3-12-27-11-2-4-21(27)29/h5-10,14H,2-4,11-13,15H2,1H3,(H,25,30)(H,26,32).
What are the key properties of N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4603395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).