2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide

C25H26FN3O5S — CID 50759848

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)c3ccc(F)cc3)nc2c1
InChIInChI=1S/C25H26FN3O5S/c1-33-12-10-27-23(31)17-6-9-20-21(13-17)28-25(29(24(20)32)14-19-3-2-11-34-19)35-15-22(30)16-4-7-18(26)8-5-16/h4-9,13,19H,2-3,10-12,14-15H2,1H3,(H,27,31)
InChIKeyCKZPMHBMXYCCEH-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.07
Rot. Bonds10

About 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide (PubChem CID 50759848) has the molecular formula C25H26FN3O5S and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
PubChem CID50759848
Molecular FormulaC25H26FN3O5S
Molecular Weight499.56 g/mol
Exact Mass499.16
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)c3ccc(F)cc3)nc2c1
InChIInChI=1S/C25H26FN3O5S/c1-33-12-10-27-23(31)17-6-9-20-21(13-17)28-25(29(24(20)32)14-19-3-2-11-34-19)35-15-22(30)16-4-7-18(26)8-5-16/h4-9,13,19H,2-3,10-12,14-15H2,1H3,(H,27,31)
InChIKeyCKZPMHBMXYCCEH-UHFFFAOYSA-N
XLogP3.07
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfanyl-N-(2-methoxyethyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92893254
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 42584878
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 22589634
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-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137
N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284253
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 6616368
methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849296
3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
CID 46284598
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46284288
methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate
CID 92707017
3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
CID 46284599

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide (CID 50759848) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide is COCCNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)c3ccc(F)cc3)nc2c1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
The InChIKey is CKZPMHBMXYCCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5S/c1-33-12-10-27-23(31)17-6-9-20-21(13-17)28-25(29(24(20)32)14-19-3-2-11-34-19)35-15-22(30)16-4-7-18(26)8-5-16/h4-9,13,19H,2-3,10-12,14-15H2,1H3,(H,27,31).
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide has a molecular weight of 499.56 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 50759848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).