ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate

C24H33NO4S — CID 23967161

IUPACethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=CC2C(=O)CCCC2=O)sc2c1CCCCCCCCCC2
InChIInChI=1S/C24H33NO4S/c1-2-29-24(28)22-17-12-9-7-5-3-4-6-8-10-15-21(17)30-23(22)25-16-18-19(26)13-11-14-20(18)27/h16,18H,2-15H2,1H3
InChIKeyDLJBEFGWFTYRMO-UHFFFAOYSA-N
MW431.60 g/mol
LogP5.78
Rot. Bonds4

About ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate

ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate (PubChem CID 23967161) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
PubChem CID23967161
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Nameethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=CC2C(=O)CCCC2=O)sc2c1CCCCCCCCCC2
InChIInChI=1S/C24H33NO4S/c1-2-29-24(28)22-17-12-9-7-5-3-4-6-8-10-15-21(17)30-23(22)25-16-18-19(26)13-11-14-20(18)27/h16,18H,2-15H2,1H3
InChIKeyDLJBEFGWFTYRMO-UHFFFAOYSA-N
XLogP5.78
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
ethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4529250
ethyl 2-[(2-hydroxy-3-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881430
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135439826
ethyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3757785
ethyl 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1023971
ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2829048
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136914502
ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 87594568
ethyl 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23735664
ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135709898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate (CID 23967161) is ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate is CCOC(=O)c1c(N=CC2C(=O)CCCC2=O)sc2c1CCCCCCCCCC2.
What is the InChIKey of ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The InChIKey is DLJBEFGWFTYRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-2-29-24(28)22-17-12-9-7-5-3-4-6-8-10-15-21(17)30-23(22)25-16-18-19(26)13-11-14-20(18)27/h16,18H,2-15H2,1H3.
What are the key properties of ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate has a molecular weight of 431.60 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate is sourced from PubChem (CID 23967161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).