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

C25H26N4O5S — CID 42584255

IUPACethyl (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
SMILESCCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@]21C(=O)N(CC(=O)NC(C)(C)C)c2ccccc21
InChIInChI=1S/C25H26N4O5S/c1-6-33-22(31)18-13(2)35-20-19(18)34-21(27)15(11-26)25(20)14-9-7-8-10-16(14)29(23(25)32)12-17(30)28-24(3,4)5/h7-10H,6,12,27H2,1-5H3,(H,28,30)/t25-/m1/s1
InChIKeyVKUUOESXBPSCDG-RUZDIDTESA-N
MW494.57 g/mol
LogP2.87
Rot. Bonds4

About 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

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 (PubChem CID 42584255) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID42584255
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Nameethyl (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
SMILESCCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@]21C(=O)N(CC(=O)NC(C)(C)C)c2ccccc21
InChIInChI=1S/C25H26N4O5S/c1-6-33-22(31)18-13(2)35-20-19(18)34-21(27)15(11-26)25(20)14-9-7-8-10-16(14)29(23(25)32)12-17(30)28-24(3,4)5/h7-10H,6,12,27H2,1-5H3,(H,28,30)/t25-/m1/s1
InChIKeyVKUUOESXBPSCDG-RUZDIDTESA-N
XLogP2.87
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate
CID 7335787
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
ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 7347040
tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate
CID 17273140
methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate
CID 1272609
2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid
CID 27308423
ethyl (4R)-2-amino-3-cyano-2'-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 2301860
methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1394756
methyl 2-[(4R,7R)-2-amino-3-cyano-7-(furan-2-yl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl]acetate
CID 1044572
2-(6-amino-5-cyano-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetamide
CID 3764269
methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate
CID 3649430

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@]21C(=O)N(CC(=O)NC(C)(C)C)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is VKUUOESXBPSCDG-RUZDIDTESA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-6-33-22(31)18-13(2)35-20-19(18)34-21(27)15(11-26)25(20)14-9-7-8-10-16(14)29(23(25)32)12-17(30)28-24(3,4)5/h7-10H,6,12,27H2,1-5H3,(H,28,30)/t25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 494.57 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42584255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).