3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C20H27NO4S — CID 110551439

IUPAC3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(OCC(C)C)cc2)C(=O)N(CCCOC)C1=O
InChIInChI=1S/C20H27NO4S/c1-5-26-18-17(19(22)21(20(18)23)11-6-12-24-4)15-7-9-16(10-8-15)25-13-14(2)3/h7-10,14H,5-6,11-13H2,1-4H3
InChIKeyRVUQHHJIIPRFFM-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.59
Rot. Bonds10

About 3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110551439) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110551439
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(OCC(C)C)cc2)C(=O)N(CCCOC)C1=O
InChIInChI=1S/C20H27NO4S/c1-5-26-18-17(19(22)21(20(18)23)11-6-12-24-4)15-7-9-16(10-8-15)25-13-14(2)3/h7-10,14H,5-6,11-13H2,1-4H3
InChIKeyRVUQHHJIIPRFFM-UHFFFAOYSA-N
XLogP3.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.59
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-ethylsulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572748
3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551565
3-(N-ethylanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551433
3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590138
3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110551164
3-(4-chlorophenyl)-4-ethylsulfanyl-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110569741
3-ethylsulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559548
3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110584735
1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544344
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577075
1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575225

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110551439) is 3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CCSC1=C(c2ccc(OCC(C)C)cc2)C(=O)N(CCCOC)C1=O.
What is the InChIKey of 3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is RVUQHHJIIPRFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-5-26-18-17(19(22)21(20(18)23)11-6-12-24-4)15-7-9-16(10-8-15)25-13-14(2)3/h7-10,14H,5-6,11-13H2,1-4H3.
What are the key properties of 3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 377.51 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110551439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).