3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide

C23H22N4O4S — CID 126479056

IUPAC3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCc3cccnc3)nc2c1
InChIInChI=1S/C23H22N4O4S/c1-30-11-9-25-21(28)17-6-7-19-20(12-17)26-23(32-15-16-4-2-8-24-13-16)27(22(19)29)14-18-5-3-10-31-18/h2-8,10,12-13H,9,11,14-15H2,1H3,(H,25,28)
InChIKeySYMFNESQWVFLJQ-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.10
Rot. Bonds9

About 3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide

3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide (PubChem CID 126479056) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide
PubChem CID126479056
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCc3cccnc3)nc2c1
InChIInChI=1S/C23H22N4O4S/c1-30-11-9-25-21(28)17-6-7-19-20(12-17)26-23(32-15-16-4-2-8-24-13-16)27(22(19)29)14-18-5-3-10-31-18/h2-8,10,12-13H,9,11,14-15H2,1H3,(H,25,28)
InChIKeySYMFNESQWVFLJQ-UHFFFAOYSA-N
XLogP3.10
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.10
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-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 22589634
methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 112771251
3-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46360954
3-benzyl-2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46360952
2-benzylsulfanyl-N-(2-methoxyethyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92893254
3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 5169031
methyl 3-(furan-2-ylmethyl)-2-(2-methylpropylsulfanyl)-4-oxoquinazoline-7-carboxylate
CID 7848917
3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide
CID 6616345
methyl 3-(furan-2-ylmethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 24521595
N,3-bis(furan-2-ylmethyl)-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazoline-7-carboxamide
CID 3244884
methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 47004184
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 3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide?
The IUPAC name of 3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide (CID 126479056) is 3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide.
What is the SMILES notation for 3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide?
The canonical SMILES for 3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide is COCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCc3cccnc3)nc2c1.
What is the InChIKey of 3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide?
The InChIKey is SYMFNESQWVFLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-30-11-9-25-21(28)17-6-7-19-20(12-17)26-23(32-15-16-4-2-8-24-13-16)27(22(19)29)14-18-5-3-10-31-18/h2-8,10,12-13H,9,11,14-15H2,1H3,(H,25,28).
What are the key properties of 3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide?
3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide is sourced from PubChem (CID 126479056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).