ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate

C19H15N3O4S — CID 7335787

IUPACethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate
SMILESCCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C19H15N3O4S/c1-3-25-17(23)13-9(2)27-15-14(13)26-16(21)11(8-20)19(15)10-6-4-5-7-12(10)22-18(19)24/h4-7H,3,21H2,1-2H3,(H,22,24)/t19-/m1/s1
InChIKeyMNJAPSDADMKGSG-LJQANCHMSA-N
MW381.41 g/mol
LogP2.56
Rot. Bonds2

About ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate

ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate (PubChem CID 7335787) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate
PubChem CID7335787
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Nameethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate
SMILESCCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C19H15N3O4S/c1-3-25-17(23)13-9(2)27-15-14(13)26-16(21)11(8-20)19(15)10-6-4-5-7-12(10)22-18(19)24/h4-7H,3,21H2,1-2H3,(H,22,24)/t19-/m1/s1
InChIKeyMNJAPSDADMKGSG-LJQANCHMSA-N
XLogP2.56
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate
CID 5299314
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 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841243
ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7258485
ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 11838705
(3S)-2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile
CID 715947
ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684196
ethyl (3S,7'R)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydropyrano[4,3-b]pyran]-3'-carboxylate
CID 6581829
5-O'-tert-butyl 3-O'-ethyl (3R)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1246073
3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3825241
(3R)-2'-amino-6'-ethyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 41031849
ethyl 2'-amino-2,5'-dioxospiro[1H-indole-3,4'-6H-pyrano[3,2-c]quinoline]-3'-carboxylate
CID 3162765

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate?
The IUPAC name of ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate (CID 7335787) is ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate.
What is the SMILES notation for ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate?
The canonical SMILES for ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate is CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@]21C(=O)Nc2ccccc21.
What is the InChIKey of ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate?
The InChIKey is MNJAPSDADMKGSG-LJQANCHMSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-3-25-17(23)13-9(2)27-15-14(13)26-16(21)11(8-20)19(15)10-6-4-5-7-12(10)22-18(19)24/h4-7H,3,21H2,1-2H3,(H,22,24)/t19-/m1/s1.
What are the key properties of ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate?
ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate is sourced from PubChem (CID 7335787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).