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

C15H11Cl2N3O2S — CID 1072389

IUPAC(3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1ccnc(S[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)n1
InChIInChI=1S/C15H11Cl2N3O2S/c1-8-4-5-18-15(19-8)23-12-7-13(21)20(14(12)22)9-2-3-10(16)11(17)6-9/h2-6,12H,7H2,1H3/t12-/m0/s1
InChIKeyXWKJMAXEQWNJCH-LBPRGKRZSA-N
MW368.25 g/mol
LogP3.52
Rot. Bonds3

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

(3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 1072389) has the molecular formula C15H11Cl2N3O2S and a molecular weight of 368.25 g/mol. Its IUPAC name is (3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID1072389
Molecular FormulaC15H11Cl2N3O2S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name(3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1ccnc(S[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)n1
InChIInChI=1S/C15H11Cl2N3O2S/c1-8-4-5-18-15(19-8)23-12-7-13(21)20(14(12)22)9-2-3-10(16)11(17)6-9/h2-6,12H,7H2,1H3/t12-/m0/s1
InChIKeyXWKJMAXEQWNJCH-LBPRGKRZSA-N
XLogP3.52
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 800303
(3R)-1-(3-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 704103
(3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 29158192
2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242193
(3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1167712
1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 2918451
(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 2059029
2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 6956893
(3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
CID 1319629
1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 23101822
1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
CID 99128949
(3R)-3-(4-chlorophenyl)sulfanyl-1-(3,4-difluorophenyl)pyrrolidine-2,5-dione
CID 98568401

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (CID 1072389) is (3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is Cc1ccnc(S[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)n1.
What is the InChIKey of (3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is XWKJMAXEQWNJCH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H11Cl2N3O2S/c1-8-4-5-18-15(19-8)23-12-7-13(21)20(14(12)22)9-2-3-10(16)11(17)6-9/h2-6,12H,7H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
(3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 368.25 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 1072389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).