2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate

C28H28N2O4S — CID 70532410

IUPAC2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]cc(-c2ccccc2)c1C(=O)OCCSCCOC(=O)c1c(-c2ccccc2)c[nH]c1C
InChIInChI=1S/C28H28N2O4S/c1-19-25(23(17-29-19)21-9-5-3-6-10-21)27(31)33-13-15-35-16-14-34-28(32)26-20(2)30-18-24(26)22-11-7-4-8-12-22/h3-12,17-18,29-30H,13-16H2,1-2H3
InChIKeyHTDQLDDAYUDXOU-UHFFFAOYSA-N
MW488.61 g/mol
LogP6.04
Rot. Bonds10

About 2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate

2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 70532410) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
PubChem CID70532410
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]cc(-c2ccccc2)c1C(=O)OCCSCCOC(=O)c1c(-c2ccccc2)c[nH]c1C
InChIInChI=1S/C28H28N2O4S/c1-19-25(23(17-29-19)21-9-5-3-6-10-21)27(31)33-13-15-35-16-14-34-28(32)26-20(2)30-18-24(26)22-11-7-4-8-12-22/h3-12,17-18,29-30H,13-16H2,1-2H3
InChIKeyHTDQLDDAYUDXOU-UHFFFAOYSA-N
XLogP6.04
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate (CID 70532410) is 2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate is Cc1[nH]cc(-c2ccccc2)c1C(=O)OCCSCCOC(=O)c1c(-c2ccccc2)c[nH]c1C.
What is the InChIKey of 2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is HTDQLDDAYUDXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-19-25(23(17-29-19)21-9-5-3-6-10-21)27(31)33-13-15-35-16-14-34-28(32)26-20(2)30-18-24(26)22-11-7-4-8-12-22/h3-12,17-18,29-30H,13-16H2,1-2H3.
What are the key properties of 2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-4-phenyl-1H-pyrrole-3-carbonyl)oxyethylsulfanyl]ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 70532410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).