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

C23H21F3N4O3S — CID 4083972

IUPAC4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=S)[nH]c2c1
InChIInChI=1S/C23H21F3N4O3S/c24-23(25,26)15-4-1-5-16(13-15)30-21(33)17-8-7-14(12-18(17)28-22(30)34)20(32)27-9-3-11-29-10-2-6-19(29)31/h1,4-5,7-8,12-13H,2-3,6,9-11H2,(H,27,32)(H,28,34)
InChIKeySDFBMDYTUIZPHH-UHFFFAOYSA-N
MW490.51 g/mol
LogP3.81
Rot. Bonds6

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

4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide (PubChem CID 4083972) has the molecular formula C23H21F3N4O3S and a molecular weight of 490.51 g/mol. Its IUPAC name is 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
PubChem CID4083972
Molecular FormulaC23H21F3N4O3S
Molecular Weight490.51 g/mol
Exact Mass490.13
IUPAC Name4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=S)[nH]c2c1
InChIInChI=1S/C23H21F3N4O3S/c24-23(25,26)15-4-1-5-16(13-15)30-21(33)17-8-7-14(12-18(17)28-22(30)34)20(32)27-9-3-11-29-10-2-6-19(29)31/h1,4-5,7-8,12-13H,2-3,6,9-11H2,(H,27,32)(H,28,34)
InChIKeySDFBMDYTUIZPHH-UHFFFAOYSA-N
XLogP3.81
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4083973
4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid
CID 3441244
N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4080808
N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-bis(trifluoromethyl)benzamide
CID 78777407
N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4279255
N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4603395
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5055394
2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-quinoline-4-carboxamide
CID 42992469
3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide
CID 5078215
3-acetamido-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 30482762
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 35991644
N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 40782984

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?
The IUPAC name of 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide (CID 4083972) is 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?
The canonical SMILES for 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide is O=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=S)[nH]c2c1.
What is the InChIKey of 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?
The InChIKey is SDFBMDYTUIZPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3S/c24-23(25,26)15-4-1-5-16(13-15)30-21(33)17-8-7-14(12-18(17)28-22(30)34)20(32)27-9-3-11-29-10-2-6-19(29)31/h1,4-5,7-8,12-13H,2-3,6,9-11H2,(H,27,32)(H,28,34).
What are the key properties of 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide has a molecular weight of 490.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4083972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).