(2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide

C14H14N4O5S — CID 9143973

IUPAC(2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Sc1nccc(=O)[nH]1
InChIInChI=1S/C14H14N4O5S/c1-8(24-14-15-6-5-12(19)17-14)13(20)16-10-4-3-9(18(21)22)7-11(10)23-2/h3-8H,1-2H3,(H,16,20)(H,15,17,19)/t8-/m1/s1
InChIKeyVYQRPARMOVKZHL-MRVPVSSYSA-N
MW350.36 g/mol
LogP1.81
Rot. Bonds6

About (2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide

(2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 9143973) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is (2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID9143973
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC Name(2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Sc1nccc(=O)[nH]1
InChIInChI=1S/C14H14N4O5S/c1-8(24-14-15-6-5-12(19)17-14)13(20)16-10-4-3-9(18(21)22)7-11(10)23-2/h3-8H,1-2H3,(H,16,20)(H,15,17,19)/t8-/m1/s1
InChIKeyVYQRPARMOVKZHL-MRVPVSSYSA-N
XLogP1.81
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.81
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-4-nitrophenyl)propanamide
CID 7756147
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7246783
(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7816512
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 9055678
(2S)-N-(2-ethoxyphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575913
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 18073888
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 110379512
(2S)-N-(2,5-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575933
(2R)-N-(2,5-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575932
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586033
N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686154

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 9143973) is (2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Sc1nccc(=O)[nH]1.
What is the InChIKey of (2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is VYQRPARMOVKZHL-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-8(24-14-15-6-5-12(19)17-14)13(20)16-10-4-3-9(18(21)22)7-11(10)23-2/h3-8H,1-2H3,(H,16,20)(H,15,17,19)/t8-/m1/s1.
What are the key properties of (2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 350.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 9143973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).