3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione

C18H17NO2S2 — CID 110553843

IUPAC3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC(C)N1C(=O)C(SCc2ccccc2)=C(c2cccs2)C1=O
InChIInChI=1S/C18H17NO2S2/c1-12(2)19-17(20)15(14-9-6-10-22-14)16(18(19)21)23-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3
InChIKeyQNURCNHUYYMIAG-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.17
Rot. Bonds5

About 3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione

3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553843) has the molecular formula C18H17NO2S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553843
Molecular FormulaC18H17NO2S2
Molecular Weight343.47 g/mol
Exact Mass343.07
IUPAC Name3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC(C)N1C(=O)C(SCc2ccccc2)=C(c2cccs2)C1=O
InChIInChI=1S/C18H17NO2S2/c1-12(2)19-17(20)15(14-9-6-10-22-14)16(18(19)21)23-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3
InChIKeyQNURCNHUYYMIAG-UHFFFAOYSA-N
XLogP4.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.17
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

3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553510
3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554185
3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555191
1-propan-2-yl-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553811
3-(furan-2-ylmethylsulfanyl)-4-phenyl-1-propan-2-ylpyrrole-2,5-dione
CID 110560351
3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554565
1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553020
1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554156
1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553017
3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555143
1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552906
3-(2,6-dimethylmorpholin-4-yl)-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553814

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553843) is 3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione is CC(C)N1C(=O)C(SCc2ccccc2)=C(c2cccs2)C1=O.
What is the InChIKey of 3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is QNURCNHUYYMIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S2/c1-12(2)19-17(20)15(14-9-6-10-22-14)16(18(19)21)23-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione?
3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 343.47 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).