1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione

C20H21NO4S — CID 110560147

IUPAC1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(SCc2ccco2)=C(c2ccccc2)C1=O
InChIInChI=1S/C20H21NO4S/c1-2-24-12-7-11-21-19(22)17(15-8-4-3-5-9-15)18(20(21)23)26-14-16-10-6-13-25-16/h3-6,8-10,13H,2,7,11-12,14H2,1H3
InChIKeyIIMOEXQMITUADN-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.72
Rot. Bonds9

About 1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione

1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110560147) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
PubChem CID110560147
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(SCc2ccco2)=C(c2ccccc2)C1=O
InChIInChI=1S/C20H21NO4S/c1-2-24-12-7-11-21-19(22)17(15-8-4-3-5-9-15)18(20(21)23)26-14-16-10-6-13-25-16/h3-6,8-10,13H,2,7,11-12,14H2,1H3
InChIKeyIIMOEXQMITUADN-UHFFFAOYSA-N
XLogP3.72
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione
CID 110559998
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
CID 110560148
3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110560210
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-pentylpyrrole-2,5-dione
CID 110543668
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione
CID 110544255
1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541297
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575648
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558892
3-(furan-2-ylmethylsulfanyl)-4-phenyl-1-propan-2-ylpyrrole-2,5-dione
CID 110560351
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566462
1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578475
1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553537

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione (CID 110560147) is 1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione is CCOCCCN1C(=O)C(SCc2ccco2)=C(c2ccccc2)C1=O.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is IIMOEXQMITUADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-2-24-12-7-11-21-19(22)17(15-8-4-3-5-9-15)18(20(21)23)26-14-16-10-6-13-25-16/h3-6,8-10,13H,2,7,11-12,14H2,1H3.
What are the key properties of 1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione?
1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 371.46 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).