ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate

C20H17N3O4S — CID 5299314

IUPACethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate
SMILESCCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)C21C(=O)N(C)c2ccccc21
InChIInChI=1S/C20H17N3O4S/c1-4-26-18(24)14-10(2)28-16-15(14)27-17(22)12(9-21)20(16)11-7-5-6-8-13(11)23(3)19(20)25/h5-8H,4,22H2,1-3H3
InChIKeyIHTOBSIWBJQHML-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.58
Rot. Bonds2

About ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate

ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate (PubChem CID 5299314) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate
PubChem CID5299314
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Nameethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate
SMILESCCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)C21C(=O)N(C)c2ccccc21
InChIInChI=1S/C20H17N3O4S/c1-4-26-18(24)14-10(2)28-16-15(14)27-17(22)12(9-21)20(16)11-7-5-6-8-13(11)23(3)19(20)25/h5-8H,4,22H2,1-3H3
InChIKeyIHTOBSIWBJQHML-UHFFFAOYSA-N
XLogP2.58
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate with MolForge

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Related Compounds

ethyl (3S)-5'-amino-1-[2-(tert-butylamino)-2-oxoethyl]-6'-cyano-2'-methyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate
CID 42584255
ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate
CID 7335787
benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 3156116
ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 7347040
methyl 6-amino-5-cyano-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-carboxylate
CID 102498742
2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile
CID 102226168
ethyl (3R)-5'-acetyl-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1215544
(4R)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
CID 704946
5-O'-ethyl 3-O'-methyl (3R)-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215547
ethyl 6'-amino-5'-cyano-2'-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 17273129
(3R)-6'-amino-1,3'-dimethyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1293742
(3S)-6'-amino-1,3'-dimethyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1293740

Frequently Asked Questions

What is the IUPAC name of ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate?
The IUPAC name of ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate (CID 5299314) is ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate.
What is the SMILES notation for ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate?
The canonical SMILES for ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate is CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)C21C(=O)N(C)c2ccccc21.
What is the InChIKey of ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate?
The InChIKey is IHTOBSIWBJQHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-4-26-18(24)14-10(2)28-16-15(14)27-17(22)12(9-21)20(16)11-7-5-6-8-13(11)23(3)19(20)25/h5-8H,4,22H2,1-3H3.
What are the key properties of ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate?
ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate is sourced from PubChem (CID 5299314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).