2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide

C21H22N4O6S — CID 4782041

IUPAC2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOCCn1c(SC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O6S/c1-13(19(26)22-17-12-14(25(28)29)8-9-18(17)31-3)32-21-23-16-7-5-4-6-15(16)20(27)24(21)10-11-30-2/h4-9,12-13H,10-11H2,1-3H3,(H,22,26)
InChIKeyBZJSNUBYZVKSDP-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.08
Rot. Bonds9

About 2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide

2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 4782041) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID4782041
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOCCn1c(SC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O6S/c1-13(19(26)22-17-12-14(25(28)29)8-9-18(17)31-3)32-21-23-16-7-5-4-6-15(16)20(27)24(21)10-11-30-2/h4-9,12-13H,10-11H2,1-3H3,(H,22,26)
InChIKeyBZJSNUBYZVKSDP-UHFFFAOYSA-N
XLogP3.08
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 16959074
(2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081616
(2S)-N-(2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7713139
N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686154
(2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7455812
N-(2-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46624608
(2R)-N-(2-methoxy-5-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 2370369
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55516823
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 41096144
(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7986631
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 112780255
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2661086

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide (CID 4782041) is 2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide is COCCn1c(SC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is BZJSNUBYZVKSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-13(19(26)22-17-12-14(25(28)29)8-9-18(17)31-3)32-21-23-16-7-5-4-6-15(16)20(27)24(21)10-11-30-2/h4-9,12-13H,10-11H2,1-3H3,(H,22,26).
What are the key properties of 2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 458.50 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 4782041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).