dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate

C28H29NO4S — CID 72713053

IUPACdibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate
SMILESCC/N=c1\sc(C)c2c(c1C)CC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C28H29NO4S/c1-4-29-25-19(2)23-15-28(16-24(23)20(3)34-25,26(30)32-17-21-11-7-5-8-12-21)27(31)33-18-22-13-9-6-10-14-22/h5-14H,4,15-18H2,1-3H3/b29-25-
InChIKeyIIIQIRWBGFSKOI-GNVQSUKOSA-N
MW475.61 g/mol
LogP4.86
Rot. Bonds7

About dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate

dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate (PubChem CID 72713053) has the molecular formula C28H29NO4S and a molecular weight of 475.61 g/mol. Its IUPAC name is dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate
PubChem CID72713053
Molecular FormulaC28H29NO4S
Molecular Weight475.61 g/mol
Exact Mass475.18
IUPAC Namedibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate
SMILESCC/N=c1\sc(C)c2c(c1C)CC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C28H29NO4S/c1-4-29-25-19(2)23-15-28(16-24(23)20(3)34-25,26(30)32-17-21-11-7-5-8-12-21)27(31)33-18-22-13-9-6-10-14-22/h5-14H,4,15-18H2,1-3H3/b29-25-
InChIKeyIIIQIRWBGFSKOI-GNVQSUKOSA-N
XLogP4.86
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.86
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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Related Compounds

dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 72712652
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate
CID 101422012
8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 18939254
(2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 54432010
1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
CID 102602708
benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
CID 126672044
benzyl benzoate
CID 2345
dimethyl 1-methyl-3-phenylimino-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate
CID 101357266
diethyl 3-phenyl-4,6-dihydrocyclopenta[d][1,2]oxazole-5,5-dicarboxylate
CID 10735115
benzyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 90192308

Frequently Asked Questions

What is the IUPAC name of dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate?
The IUPAC name of dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate (CID 72713053) is dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate.
What is the SMILES notation for dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate?
The canonical SMILES for dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate is CC/N=c1\sc(C)c2c(c1C)CC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C2.
What is the InChIKey of dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate?
The InChIKey is IIIQIRWBGFSKOI-GNVQSUKOSA-N. The full InChI is InChI=1S/C28H29NO4S/c1-4-29-25-19(2)23-15-28(16-24(23)20(3)34-25,26(30)32-17-21-11-7-5-8-12-21)27(31)33-18-22-13-9-6-10-14-22/h5-14H,4,15-18H2,1-3H3/b29-25-.
What are the key properties of dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate?
dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate has a molecular weight of 475.61 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate is sourced from PubChem (CID 72713053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).