3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide

C27H24FN3O4S — CID 46284598

IUPAC3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)c3ccc(C)cc3)nc2c1
InChIInChI=1S/C27H24FN3O4S/c1-17-3-5-18(6-4-17)24(32)16-36-27-30-23-15-19(25(33)29-13-14-35-2)7-12-22(23)26(34)31(27)21-10-8-20(28)9-11-21/h3-12,15H,13-14,16H2,1-2H3,(H,29,33)
InChIKeyRLJMQPFBJQLMJA-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.18
Rot. Bonds9

About 3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide

3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide (PubChem CID 46284598) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
PubChem CID46284598
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC Name3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)c3ccc(C)cc3)nc2c1
InChIInChI=1S/C27H24FN3O4S/c1-17-3-5-18(6-4-17)24(32)16-36-27-30-23-15-19(25(33)29-13-14-35-2)7-12-22(23)26(34)31(27)21-10-8-20(28)9-11-21/h3-12,15H,13-14,16H2,1-2H3,(H,29,33)
InChIKeyRLJMQPFBJQLMJA-UHFFFAOYSA-N
XLogP4.18
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46284288
3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
CID 46284599
N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284287
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46284293
3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284617
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 50759848
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 22589634
2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362039
2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 27476467
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284325
N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 46284629
3-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361893

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide (CID 46284598) is 3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide is COCCNC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)c3ccc(C)cc3)nc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide?
The InChIKey is RLJMQPFBJQLMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-17-3-5-18(6-4-17)24(32)16-36-27-30-23-15-19(25(33)29-13-14-35-2)7-12-22(23)26(34)31(27)21-10-8-20(28)9-11-21/h3-12,15H,13-14,16H2,1-2H3,(H,29,33).
What are the key properties of 3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide?
3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46284598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).