1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione

C16H14N4O5S — CID 2921371

IUPAC1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCOc1cc([N+](=O)[O-])ccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O
InChIInChI=1S/C16H14N4O5S/c1-9-5-6-17-16(18-9)26-13-8-14(21)19(15(13)22)11-4-3-10(20(23)24)7-12(11)25-2/h3-7,13H,8H2,1-2H3
InChIKeyHWRYJRFYCXGKLD-UHFFFAOYSA-N
MW374.38 g/mol
LogP2.13
Rot. Bonds5

About 1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione

1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 2921371) has the molecular formula C16H14N4O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID2921371
Molecular FormulaC16H14N4O5S
Molecular Weight374.38 g/mol
Exact Mass374.07
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCOc1cc([N+](=O)[O-])ccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O
InChIInChI=1S/C16H14N4O5S/c1-9-5-6-17-16(18-9)26-13-8-14(21)19(15(13)22)11-4-3-10(20(23)24)7-12(11)25-2/h3-7,13H,8H2,1-2H3
InChIKeyHWRYJRFYCXGKLD-UHFFFAOYSA-N
XLogP2.13
TPSA115.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (CID 2921371) is 1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is COc1cc([N+](=O)[O-])ccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is HWRYJRFYCXGKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S/c1-9-5-6-17-16(18-9)26-13-8-14(21)19(15(13)22)11-4-3-10(20(23)24)7-12(11)25-2/h3-7,13H,8H2,1-2H3.
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 374.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2921371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).