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

C25H22FN3O5S — CID 22589634

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)c3ccc(F)cc3)nc2c1
InChIInChI=1S/C25H22FN3O5S/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/h2-9,11,13H,10,12,14-15H2,1H3,(H,27,31)
InChIKeySOYGUISTORZAGX-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.53
Rot. Bonds10

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

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 22589634) has the molecular formula C25H22FN3O5S and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
PubChem CID22589634
Molecular FormulaC25H22FN3O5S
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)c3ccc(F)cc3)nc2c1
InChIInChI=1S/C25H22FN3O5S/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/h2-9,11,13H,10,12,14-15H2,1H3,(H,27,31)
InChIKeySOYGUISTORZAGX-UHFFFAOYSA-N
XLogP3.53
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide with MolForge

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Related Compounds

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 6616368
3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide
CID 126479056
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 50759848
methyl 3-(furan-2-ylmethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 24521595
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-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
CID 46284598
3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
CID 46284599
N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284354
6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 6488789
N,3-bis(furan-2-ylmethyl)-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazoline-7-carboxamide
CID 3244884
methyl 3-(furan-2-ylmethyl)-2-(2-methylpropylsulfanyl)-4-oxoquinazoline-7-carboxylate
CID 7848917
2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide
CID 6616302

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide (CID 22589634) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-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-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is SOYGUISTORZAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5S/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/h2-9,11,13H,10,12,14-15H2,1H3,(H,27,31).
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 3.53, 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-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 22589634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).