ethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

C22H26N2O3S — CID 78161049

IUPACethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)C1(N=C=S)c2cc(C#N)ccc2CC12CC(C)C(OC)C(C)C2
InChIInChI=1S/C22H26N2O3S/c1-5-27-20(25)22(24-13-28)18-8-16(12-23)6-7-17(18)11-21(22)9-14(2)19(26-4)15(3)10-21/h6-8,14-15,19H,5,9-11H2,1-4H3
InChIKeyCQAKITDEGOSSCN-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.04
Rot. Bonds4

About ethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

ethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 78161049) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is ethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID78161049
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Nameethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)C1(N=C=S)c2cc(C#N)ccc2CC12CC(C)C(OC)C(C)C2
InChIInChI=1S/C22H26N2O3S/c1-5-27-20(25)22(24-13-28)18-8-16(12-23)6-7-17(18)11-21(22)9-14(2)19(26-4)15(3)10-21/h6-8,14-15,19H,5,9-11H2,1-4H3
InChIKeyCQAKITDEGOSSCN-UHFFFAOYSA-N
XLogP4.04
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 78161049) is ethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)C1(N=C=S)c2cc(C#N)ccc2CC12CC(C)C(OC)C(C)C2.
What is the InChIKey of ethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is CQAKITDEGOSSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-5-27-20(25)22(24-13-28)18-8-16(12-23)6-7-17(18)11-21(22)9-14(2)19(26-4)15(3)10-21/h6-8,14-15,19H,5,9-11H2,1-4H3.
What are the key properties of ethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 398.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 78161049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).