ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate

C24H39NO5S — CID 144519115

IUPACethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate
SMILESCC.CC1CCCCC1.COC(=O)c1sccc1N(C=O)C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H19NO5S.C7H14.C2H6/c1-19-14(18)13-12(4-9-22-13)16(10-17)11-2-5-15(6-3-11)20-7-8-21-15;1-7-5-3-2-4-6-7;1-2/h4,9-11H,2-3,5-8H2,1H3;7H,2-6H2,1H3;1-2H3
InChIKeyMGHRXUFGEJWGPO-UHFFFAOYSA-N
MW453.65 g/mol
LogP5.80
Rot. Bonds4

About ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate

ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate (PubChem CID 144519115) has the molecular formula C24H39NO5S and a molecular weight of 453.65 g/mol. Its IUPAC name is ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate
PubChem CID144519115
Molecular FormulaC24H39NO5S
Molecular Weight453.65 g/mol
Exact Mass453.25
IUPAC Nameethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate
SMILESCC.CC1CCCCC1.COC(=O)c1sccc1N(C=O)C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H19NO5S.C7H14.C2H6/c1-19-14(18)13-12(4-9-22-13)16(10-17)11-2-5-15(6-3-11)20-7-8-21-15;1-7-5-3-2-4-6-7;1-2/h4,9-11H,2-3,5-8H2,1H3;7H,2-6H2,1H3;1-2H3
InChIKeyMGHRXUFGEJWGPO-UHFFFAOYSA-N
XLogP5.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate (CID 144519115) is ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate is CC.CC1CCCCC1.COC(=O)c1sccc1N(C=O)C1CCC2(CC1)OCCO2.
What is the InChIKey of ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate?
The InChIKey is MGHRXUFGEJWGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S.C7H14.C2H6/c1-19-14(18)13-12(4-9-22-13)16(10-17)11-2-5-15(6-3-11)20-7-8-21-15;1-7-5-3-2-4-6-7;1-2/h4,9-11H,2-3,5-8H2,1H3;7H,2-6H2,1H3;1-2H3.
What are the key properties of ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate?
ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate has a molecular weight of 453.65 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 144519115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).