2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide

C24H25ClFN3O3S — CID 50806615

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCc3ccc(F)cc3Cl)nc2c1
InChIInChI=1S/C24H25ClFN3O3S/c1-14(2)27-22(30)15-6-8-19-21(10-15)28-24(29(23(19)31)12-18-4-3-9-32-18)33-13-16-5-7-17(26)11-20(16)25/h5-8,10-11,14,18H,3-4,9,12-13H2,1-2H3,(H,27,30)
InChIKeyGMNGYYUIOJXDPP-UHFFFAOYSA-N
MW490.00 g/mol
LogP4.80
Rot. Bonds7

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 50806615) has the molecular formula C24H25ClFN3O3S and a molecular weight of 490.00 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide
PubChem CID50806615
Molecular FormulaC24H25ClFN3O3S
Molecular Weight490.00 g/mol
Exact Mass489.13
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCc3ccc(F)cc3Cl)nc2c1
InChIInChI=1S/C24H25ClFN3O3S/c1-14(2)27-22(30)15-6-8-19-21(10-15)28-24(29(23(19)31)12-18-4-3-9-32-18)33-13-16-5-7-17(26)11-20(16)25/h5-8,10-11,14,18H,3-4,9,12-13H2,1-2H3,(H,27,30)
InChIKeyGMNGYYUIOJXDPP-UHFFFAOYSA-N
XLogP4.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide with MolForge

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361113
2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 42585003
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide
CID 46361028
methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate
CID 92707017
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 98260586
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 42584878
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7739363
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 50759848
2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 50806605
N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 16511230
methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 31874277
2-benzylsulfanyl-N-(2-methoxyethyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92893254

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide (CID 50806615) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide is CC(C)NC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCc3ccc(F)cc3Cl)nc2c1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide?
The InChIKey is GMNGYYUIOJXDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3S/c1-14(2)27-22(30)15-6-8-19-21(10-15)28-24(29(23(19)31)12-18-4-3-9-32-18)33-13-16-5-7-17(26)11-20(16)25/h5-8,10-11,14,18H,3-4,9,12-13H2,1-2H3,(H,27,30).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 490.00 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 50806615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).