ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

C26H38N2O4S — CID 73332231

IUPACethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N[S@](=O)C(C)(C)C)c2cc(C#N)ccc2C[C@@]12C[C@@H](CC)[C@H](OC)[C@@H](C)C2
InChIInChI=1S/C26H38N2O4S/c1-8-19-14-25(13-17(3)22(19)31-7)15-20-11-10-18(16-27)12-21(20)26(25,23(29)32-9-2)28-33(30)24(4,5)6/h10-12,17,19,22,28H,8-9,13-15H2,1-7H3/t17-,19+,22+,25+,26+,33+/m0/s1
InChIKeyZTBCCTCDUOOUHJ-CUMZLISHSA-N
MW474.67 g/mol
LogP4.38
Rot. Bonds6

About ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 73332231) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID73332231
Molecular FormulaC26H38N2O4S
Molecular Weight474.67 g/mol
Exact Mass474.26
IUPAC Nameethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N[S@](=O)C(C)(C)C)c2cc(C#N)ccc2C[C@@]12C[C@@H](CC)[C@H](OC)[C@@H](C)C2
InChIInChI=1S/C26H38N2O4S/c1-8-19-14-25(13-17(3)22(19)31-7)15-20-11-10-18(16-27)12-21(20)26(25,23(29)32-9-2)28-33(30)24(4,5)6/h10-12,17,19,22,28H,8-9,13-15H2,1-7H3/t17-,19+,22+,25+,26+,33+/m0/s1
InChIKeyZTBCCTCDUOOUHJ-CUMZLISHSA-N
XLogP4.38
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 73331915
ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 73331916
ethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 123582882
ethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71727822
ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71727825
ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71727826
ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71727950
ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71728083
ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71728084
ethyl (1R,3'R,5'S)-6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71728085
ethyl (1R,2R,3'R,4'R,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 73332077
ethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 73332232

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 73332231) is ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)[C@]1(N[S@](=O)C(C)(C)C)c2cc(C#N)ccc2C[C@@]12C[C@@H](CC)[C@H](OC)[C@@H](C)C2.
What is the InChIKey of ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is ZTBCCTCDUOOUHJ-CUMZLISHSA-N. The full InChI is InChI=1S/C26H38N2O4S/c1-8-19-14-25(13-17(3)22(19)31-7)15-20-11-10-18(16-27)12-21(20)26(25,23(29)32-9-2)28-33(30)24(4,5)6/h10-12,17,19,22,28H,8-9,13-15H2,1-7H3/t17-,19+,22+,25+,26+,33+/m0/s1.
What are the key properties of ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 474.67 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 73332231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).