N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide

C18H16N4O5S — CID 136686154

IUPACN-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H16N4O5S/c1-10(28-18-20-13-6-4-3-5-12(13)17(24)21-18)16(23)19-14-9-11(22(25)26)7-8-15(14)27-2/h3-10H,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyAVABDNUNNAJABG-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.96
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide

N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 136686154) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
PubChem CID136686154
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H16N4O5S/c1-10(28-18-20-13-6-4-3-5-12(13)17(24)21-18)16(23)19-14-9-11(22(25)26)7-8-15(14)27-2/h3-10H,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyAVABDNUNNAJABG-UHFFFAOYSA-N
XLogP2.96
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586033
N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136685390
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7756147
(2R)-N-(2-methoxy-5-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 2370369
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4782041
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 18073888
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
2-(2-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24527884
N-(2-methoxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 4016198
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7246783

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide (CID 136686154) is N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The InChIKey is AVABDNUNNAJABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-10(28-18-20-13-6-4-3-5-12(13)17(24)21-18)16(23)19-14-9-11(22(25)26)7-8-15(14)27-2/h3-10H,1-2H3,(H,19,23)(H,20,21,24).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 400.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 136686154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).