3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione

C20H13ClN2O2S2 — CID 110552747

IUPAC3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=C(c2cccs2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C20H13ClN2O2S2/c21-14-5-7-15(8-6-14)27-18-17(16-4-2-10-26-16)19(24)23(20(18)25)12-13-3-1-9-22-11-13/h1-11H,12H2
InChIKeyWRLLXBJASFKUQU-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.87
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552747) has the molecular formula C20H13ClN2O2S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552747
Molecular FormulaC20H13ClN2O2S2
Molecular Weight412.92 g/mol
Exact Mass412.01
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=C(c2cccs2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C20H13ClN2O2S2/c21-14-5-7-15(8-6-14)27-18-17(16-4-2-10-26-16)19(24)23(20(18)25)12-13-3-1-9-22-11-13/h1-11H,12H2
InChIKeyWRLLXBJASFKUQU-UHFFFAOYSA-N
XLogP4.87
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.87
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

3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110559208
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110548696
3-(4-chlorophenyl)sulfanyl-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110565681
3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110568023
3-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552737
3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554316
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)sulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554523
1-(pyridin-3-ylmethyl)-3-thiophen-2-yl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110552745
3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554251
(3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 6922426
1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553017
1-(2-methoxyethyl)-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553079

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552747) is 3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(Sc2ccc(Cl)cc2)=C(c2cccs2)C(=O)N1Cc1cccnc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is WRLLXBJASFKUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2S2/c21-14-5-7-15(8-6-14)27-18-17(16-4-2-10-26-16)19(24)23(20(18)25)12-13-3-1-9-22-11-13/h1-11H,12H2.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 412.92 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).