3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C22H17NO3S2 — CID 110555143

IUPAC3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCSC1=C(c2cccs2)C(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C22H17NO3S2/c1-2-27-20-19(18-9-6-14-28-18)21(24)23(22(20)25)15-10-12-17(13-11-15)26-16-7-4-3-5-8-16/h3-14H,2H2,1H3
InChIKeyUSYLBLLBLKEAJZ-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.58
Rot. Bonds6

About 3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110555143) has the molecular formula C22H17NO3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110555143
Molecular FormulaC22H17NO3S2
Molecular Weight407.52 g/mol
Exact Mass407.06
IUPAC Name3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCSC1=C(c2cccs2)C(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C22H17NO3S2/c1-2-27-20-19(18-9-6-14-28-18)21(24)23(22(20)25)15-10-12-17(13-11-15)26-16-7-4-3-5-8-16/h3-14H,2H2,1H3
InChIKeyUSYLBLLBLKEAJZ-UHFFFAOYSA-N
XLogP5.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.58
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-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552062
1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554115
1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554524
1-phenyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554561
3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554565
3-(2-hydroxyethylsulfanyl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110551943
1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547516
3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554316
3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552246
3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554185
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553768
N-[4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554773

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110555143) is 3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCSC1=C(c2cccs2)C(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O.
What is the InChIKey of 3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is USYLBLLBLKEAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S2/c1-2-27-20-19(18-9-6-14-28-18)21(24)23(22(20)25)15-10-12-17(13-11-15)26-16-7-4-3-5-8-16/h3-14H,2H2,1H3.
What are the key properties of 3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 407.52 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110555143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).