ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate

C24H21N3O3S — CID 23939902

IUPACethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate
SMILESCCOC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3ccncc3)nc2c1
InChIInChI=1S/C24H21N3O3S/c1-2-30-23(29)19-8-9-20-21(14-19)26-24(31-16-18-10-12-25-13-11-18)27(22(20)28)15-17-6-4-3-5-7-17/h3-14H,2,15-16H2,1H3
InChIKeyPXHXVNFDHYQSLG-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.31
Rot. Bonds7

About ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate

ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate (PubChem CID 23939902) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate
PubChem CID23939902
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Nameethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate
SMILESCCOC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3ccncc3)nc2c1
InChIInChI=1S/C24H21N3O3S/c1-2-30-23(29)19-8-9-20-21(14-19)26-24(31-16-18-10-12-25-13-11-18)27(22(20)28)15-17-6-4-3-5-7-17/h3-14H,2,15-16H2,1H3
InChIKeyPXHXVNFDHYQSLG-UHFFFAOYSA-N
XLogP4.31
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360976
ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101480
ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101853
3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360969
ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101637
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216
3-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360970
ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101486
3-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360968
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46360997

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate?
The IUPAC name of ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate (CID 23939902) is ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate?
The canonical SMILES for ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate is CCOC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3ccncc3)nc2c1.
What is the InChIKey of ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate?
The InChIKey is PXHXVNFDHYQSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-2-30-23(29)19-8-9-20-21(14-19)26-24(31-16-18-10-12-25-13-11-18)27(22(20)28)15-17-6-4-3-5-7-17/h3-14H,2,15-16H2,1H3.
What are the key properties of ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate?
ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate has a molecular weight of 431.52 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate is sourced from PubChem (CID 23939902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).