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

C22H23NO3S — CID 110560148

IUPAC3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(SCc2ccccc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C22H23NO3S/c1-2-26-15-9-14-23-21(24)19(18-12-7-4-8-13-18)20(22(23)25)27-16-17-10-5-3-6-11-17/h3-8,10-13H,2,9,14-16H2,1H3
InChIKeyVBVFLEVQRPCCSH-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.13
Rot. Bonds9

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

3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110560148) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
PubChem CID110560148
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(SCc2ccccc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C22H23NO3S/c1-2-26-15-9-14-23-21(24)19(18-12-7-4-8-13-18)20(22(23)25)27-16-17-10-5-3-6-11-17/h3-8,10-13H,2,9,14-16H2,1H3
InChIKeyVBVFLEVQRPCCSH-UHFFFAOYSA-N
XLogP4.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione (CID 110560148) is 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione is CCOCCCN1C(=O)C(SCc2ccccc2)=C(c2ccccc2)C1=O.
What is the InChIKey of 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is VBVFLEVQRPCCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-2-26-15-9-14-23-21(24)19(18-12-7-4-8-13-18)20(22(23)25)27-16-17-10-5-3-6-11-17/h3-8,10-13H,2,9,14-16H2,1H3.
What are the key properties of 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione?
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 381.50 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).