1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione

C20H21NO3S2 — CID 110553768

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCSC1=C(c2cccs2)C(=O)N(CCOc2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C20H21NO3S2/c1-4-25-18-17(16-6-5-9-26-16)19(22)21(20(18)23)7-8-24-15-11-13(2)10-14(3)12-15/h5-6,9-12H,4,7-8H2,1-3H3
InChIKeyVBKQIDQUQGFEGD-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.28
Rot. Bonds7

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione

1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553768) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553768
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCSC1=C(c2cccs2)C(=O)N(CCOc2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C20H21NO3S2/c1-4-25-18-17(16-6-5-9-26-16)19(22)21(20(18)23)7-8-24-15-11-13(2)10-14(3)12-15/h5-6,9-12H,4,7-8H2,1-3H3
InChIKeyVBKQIDQUQGFEGD-UHFFFAOYSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.28
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

1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573205
3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591246
1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553751
3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552062
3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583041
1-(2-methoxyethyl)-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553079
1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554115
1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552906
3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555143
3-ethylsulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559548
3-anilino-1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590889
3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553510

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553768) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione is CCSC1=C(c2cccs2)C(=O)N(CCOc2cc(C)cc(C)c2)C1=O.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is VBKQIDQUQGFEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S2/c1-4-25-18-17(16-6-5-9-26-16)19(22)21(20(18)23)7-8-24-15-11-13(2)10-14(3)12-15/h5-6,9-12H,4,7-8H2,1-3H3.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 387.53 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).