1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione

C18H17NO2S2 — CID 110554718

IUPAC1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(SC(C)C)=C(c3cccs3)C2=O)c1
InChIInChI=1S/C18H17NO2S2/c1-11(2)23-16-15(14-8-5-9-22-14)17(20)19(18(16)21)13-7-4-6-12(3)10-13/h4-11H,1-3H3
InChIKeySWZUYVXCALBCMY-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.48
Rot. Bonds4

About 1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione

1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554718) has the molecular formula C18H17NO2S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554718
Molecular FormulaC18H17NO2S2
Molecular Weight343.47 g/mol
Exact Mass343.07
IUPAC Name1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(SC(C)C)=C(c3cccs3)C2=O)c1
InChIInChI=1S/C18H17NO2S2/c1-11(2)23-16-15(14-8-5-9-22-14)17(20)19(18(16)21)13-7-4-6-12(3)10-13/h4-11H,1-3H3
InChIKeySWZUYVXCALBCMY-UHFFFAOYSA-N
XLogP4.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.48
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-(2,4-dimethylphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579952
1-(2,3-dimethylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554449
1-(4-chloro-2-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555108
N-[4-(2,5-dioxo-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554776
1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553020
1-(3-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554697
3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110547728
1-(3-methylphenyl)-3-morpholin-4-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554691
3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552062
1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552864
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554698
1-phenyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554561

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554718) is 1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cccc(N2C(=O)C(SC(C)C)=C(c3cccs3)C2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is SWZUYVXCALBCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S2/c1-11(2)23-16-15(14-8-5-9-22-14)17(20)19(18(16)21)13-7-4-6-12(3)10-13/h4-11H,1-3H3.
What are the key properties of 1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 343.47 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).