diethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate

C24H31NO6S — CID 102237132

IUPACdiethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(CN(S(=O)(=O)c3ccc(C)cc3)CC2)C1=C(C)C
InChIInChI=1S/C24H31NO6S/c1-6-30-22(26)24(23(27)31-7-2)14-18-12-13-25(15-20(18)21(24)16(3)4)32(28,29)19-10-8-17(5)9-11-19/h8-11H,6-7,12-15H2,1-5H3
InChIKeyCTBRVEFAITZQSE-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.54
Rot. Bonds6

About diethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate

diethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate (PubChem CID 102237132) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is diethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate
PubChem CID102237132
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Namediethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(CN(S(=O)(=O)c3ccc(C)cc3)CC2)C1=C(C)C
InChIInChI=1S/C24H31NO6S/c1-6-30-22(26)24(23(27)31-7-2)14-18-12-13-25(15-20(18)21(24)16(3)4)32(28,29)19-10-8-17(5)9-11-19/h8-11H,6-7,12-15H2,1-5H3
InChIKeyCTBRVEFAITZQSE-UHFFFAOYSA-N
XLogP3.54
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The IUPAC name of diethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate (CID 102237132) is diethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The canonical SMILES for diethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(CN(S(=O)(=O)c3ccc(C)cc3)CC2)C1=C(C)C.
What is the InChIKey of diethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The InChIKey is CTBRVEFAITZQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-6-30-22(26)24(23(27)31-7-2)14-18-12-13-25(15-20(18)21(24)16(3)4)32(28,29)19-10-8-17(5)9-11-19/h8-11H,6-7,12-15H2,1-5H3.
What are the key properties of diethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate?
diethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate has a molecular weight of 461.58 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methylphenyl)sulfonyl-7-propan-2-ylidene-1,3,4,5-tetrahydrocyclopenta[c]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 102237132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).