1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione

C16H21NO2S2 — CID 110552864

IUPAC1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(SC(C)C)=C(c2cccs2)C1=O
InChIInChI=1S/C16H21NO2S2/c1-4-5-6-9-17-15(18)13(12-8-7-10-20-12)14(16(17)19)21-11(2)3/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyADLFWSDNTRHTNE-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.16
Rot. Bonds7

About 1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione

1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552864) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552864
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(SC(C)C)=C(c2cccs2)C1=O
InChIInChI=1S/C16H21NO2S2/c1-4-5-6-9-17-15(18)13(12-8-7-10-20-12)14(16(17)19)21-11(2)3/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyADLFWSDNTRHTNE-UHFFFAOYSA-N
XLogP4.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553508
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
1-pentyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552861
1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553020
1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552906
3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553510
1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553537
1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553714
1-hexyl-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110556781
3-(4-methylpiperidin-1-yl)-1-pentyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552830
3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564495
N-[4-(2,5-dioxo-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554776

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552864) is 1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione is CCCCCN1C(=O)C(SC(C)C)=C(c2cccs2)C1=O.
What is the InChIKey of 1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is ADLFWSDNTRHTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-4-5-6-9-17-15(18)13(12-8-7-10-20-12)14(16(17)19)21-11(2)3/h7-8,10-11H,4-6,9H2,1-3H3.
What are the key properties of 1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 323.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).