(3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

C16H13ClN2O2S — CID 6922426

IUPAC(3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Sc2ccc(Cl)cc2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C16H13ClN2O2S/c17-12-3-5-13(6-4-12)22-14-8-15(20)19(16(14)21)10-11-2-1-7-18-9-11/h1-7,9,14H,8,10H2/t14-/m0/s1
InChIKeyFUNUQTHCNZVWSN-AWEZNQCLSA-N
MW332.81 g/mol
LogP3.15
Rot. Bonds4

About (3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

(3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 6922426) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
PubChem CID6922426
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name(3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Sc2ccc(Cl)cc2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C16H13ClN2O2S/c17-12-3-5-13(6-4-12)22-14-8-15(20)19(16(14)21)10-11-2-1-7-18-9-11/h1-7,9,14H,8,10H2/t14-/m0/s1
InChIKeyFUNUQTHCNZVWSN-AWEZNQCLSA-N
XLogP3.15
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione
CID 98150978
3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110559208
3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552747
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045018
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110548696
(6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134952389
(1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98125002
3-(4-chlorophenyl)sulfanyl-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110565681
(3R)-3-(4-chlorophenyl)sulfanyl-1-(3,4-difluorophenyl)pyrrolidine-2,5-dione
CID 98568401
1-(pyridin-3-ylmethyl)-3,4-dihydroquinoxalin-2-one
CID 62876131
2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 3449476

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione (CID 6922426) is (3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione is O=C1C[C@H](Sc2ccc(Cl)cc2)C(=O)N1Cc1cccnc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is FUNUQTHCNZVWSN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c17-12-3-5-13(6-4-12)22-14-8-15(20)19(16(14)21)10-11-2-1-7-18-9-11/h1-7,9,14H,8,10H2/t14-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
(3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 332.81 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6922426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).