(3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione

C17H17N3O4S — CID 1167712

IUPAC(3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](Sc3nccc(C)n3)C2=O)c(OC)c1
InChIInChI=1S/C17H17N3O4S/c1-10-6-7-18-17(19-10)25-14-9-15(21)20(16(14)22)12-5-4-11(23-2)8-13(12)24-3/h4-8,14H,9H2,1-3H3/t14-/m0/s1
InChIKeyMDRQCKSNGYLRPF-AWEZNQCLSA-N
MW359.41 g/mol
LogP2.23
Rot. Bonds5

About (3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione

(3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 1167712) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is (3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID1167712
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name(3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](Sc3nccc(C)n3)C2=O)c(OC)c1
InChIInChI=1S/C17H17N3O4S/c1-10-6-7-18-17(19-10)25-14-9-15(21)20(16(14)22)12-5-4-11(23-2)8-13(12)24-3/h4-8,14H,9H2,1-3H3/t14-/m0/s1
InChIKeyMDRQCKSNGYLRPF-AWEZNQCLSA-N
XLogP2.23
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (CID 1167712) is (3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](Sc3nccc(C)n3)C2=O)c(OC)c1.
What is the InChIKey of (3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is MDRQCKSNGYLRPF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-10-6-7-18-17(19-10)25-14-9-15(21)20(16(14)22)12-5-4-11(23-2)8-13(12)24-3/h4-8,14H,9H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
(3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 359.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 1167712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).