3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide

C26H23ClN4O5S — CID 5169031

IUPAC3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C26H23ClN4O5S/c1-36-12-11-28-24(32)19-7-10-22-23(14-19)29-26(37-16-18-3-2-4-21(13-18)31(34)35)30(25(22)33)15-17-5-8-20(27)9-6-17/h2-10,13-14H,11-12,15-16H2,1H3,(H,28,32)
InChIKeyIAHWOCZLZXELSN-UHFFFAOYSA-N
MW539.01 g/mol
LogP4.67
Rot. Bonds10

About 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide

3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide (PubChem CID 5169031) has the molecular formula C26H23ClN4O5S and a molecular weight of 539.01 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
PubChem CID5169031
Molecular FormulaC26H23ClN4O5S
Molecular Weight539.01 g/mol
Exact Mass538.11
IUPAC Name3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C26H23ClN4O5S/c1-36-12-11-28-24(32)19-7-10-22-23(14-19)29-26(37-16-18-3-2-4-21(13-18)31(34)35)30(25(22)33)15-17-5-8-20(27)9-6-17/h2-10,13-14H,11-12,15-16H2,1H3,(H,28,32)
InChIKeyIAHWOCZLZXELSN-UHFFFAOYSA-N
XLogP4.67
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.01
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360968
3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361967
3-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46360954
N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 23823008
3-benzyl-2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46360952
3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361952
3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360969
4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351042
3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide
CID 126479056
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46360997
N-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 23847880
2-benzylsulfanyl-N-(2-methoxyethyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92893254

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide (CID 5169031) is 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide is COCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The InChIKey is IAHWOCZLZXELSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O5S/c1-36-12-11-28-24(32)19-7-10-22-23(14-19)29-26(37-16-18-3-2-4-21(13-18)31(34)35)30(25(22)33)15-17-5-8-20(27)9-6-17/h2-10,13-14H,11-12,15-16H2,1H3,(H,28,32).
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide has a molecular weight of 539.01 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 5169031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).