[(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate

C27H23N5O4S — CID 2037165

IUPAC[(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate
SMILESC[C@H]1CC(C)(C)N2C(=O)[C@]3(C(C#N)=C(N)Oc4[nH]c(=S)[nH]c43)c3cc(OC(=O)c4ccccc4)cc1c32
InChIInChI=1S/C27H23N5O4S/c1-13-11-26(2,3)32-19-16(13)9-15(35-23(33)14-7-5-4-6-8-14)10-17(19)27(24(32)34)18(12-28)21(29)36-22-20(27)30-25(37)31-22/h4-10,13H,11,29H2,1-3H3,(H2,30,31,37)/t13-,27-/m0/s1
InChIKeyBSHNQJVPYCYLMO-CEXHIMGSSA-N
MW513.58 g/mol
LogP4.30
Rot. Bonds2

About [(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate

[(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate (PubChem CID 2037165) has the molecular formula C27H23N5O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is [(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate.

Molecular Properties

Compound Name[(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate
PubChem CID2037165
Molecular FormulaC27H23N5O4S
Molecular Weight513.58 g/mol
Exact Mass513.15
IUPAC Name[(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate
SMILESC[C@H]1CC(C)(C)N2C(=O)[C@]3(C(C#N)=C(N)Oc4[nH]c(=S)[nH]c43)c3cc(OC(=O)c4ccccc4)cc1c32
InChIInChI=1S/C27H23N5O4S/c1-13-11-26(2,3)32-19-16(13)9-15(35-23(33)14-7-5-4-6-8-14)10-17(19)27(24(32)34)18(12-28)21(29)36-22-20(27)30-25(37)31-22/h4-10,13H,11,29H2,1-3H3,(H2,30,31,37)/t13-,27-/m0/s1
InChIKeyBSHNQJVPYCYLMO-CEXHIMGSSA-N
XLogP4.30
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate with MolForge

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Related Compounds

(7'-amino-6'-cyano-9,11,11-trimethyl-2,4'-dioxo-2'-sulfanylidenespiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,5'-1H-pyrano[2,3-d]pyrimidine]-6-yl) benzoate
CID 3604457
ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate
CID 1266467
(3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile
CID 9430159
2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile
CID 4889879
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate
CID 19120705
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate
CID 140505140
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
propan-2-yl 2-amino-3-cyano-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 3159133
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate
CID 19122860

Frequently Asked Questions

What is the IUPAC name of [(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate?
The IUPAC name of [(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate (CID 2037165) is [(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate.
What is the SMILES notation for [(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate?
The canonical SMILES for [(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate is C[C@H]1CC(C)(C)N2C(=O)[C@]3(C(C#N)=C(N)Oc4[nH]c(=S)[nH]c43)c3cc(OC(=O)c4ccccc4)cc1c32.
What is the InChIKey of [(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate?
The InChIKey is BSHNQJVPYCYLMO-CEXHIMGSSA-N. The full InChI is InChI=1S/C27H23N5O4S/c1-13-11-26(2,3)32-19-16(13)9-15(35-23(33)14-7-5-4-6-8-14)10-17(19)27(24(32)34)18(12-28)21(29)36-22-20(27)30-25(37)31-22/h4-10,13H,11,29H2,1-3H3,(H2,30,31,37)/t13-,27-/m0/s1.
What are the key properties of [(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate?
[(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate has a molecular weight of 513.58 g/mol, XLogP of 4.30, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,9'S)-5-amino-6-cyano-9',11',11'-trimethyl-2'-oxo-2-sulfanylidenespiro[1,3-dihydropyrano[2,3-d]imidazole-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-6'-yl] benzoate is sourced from PubChem (CID 2037165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).