(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

C28H23N5O5S — CID 3604457

IUPAC(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
SMILESCC1CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4[nH]c(=S)[nH]c(=O)c43)c3cc(OC(=O)c4ccccc4)cc1c32
InChIInChI=1S/C28H23N5O5S/c1-13-11-27(2,3)33-20-16(13)9-15(37-24(35)14-7-5-4-6-8-14)10-17(20)28(25(33)36)18(12-29)21(30)38-23-19(28)22(34)31-26(39)32-23/h4-10,13H,11,30H2,1-3H3,(H2,31,32,34,39)
InChIKeyBJFZSTLPXJDSHJ-UHFFFAOYSA-N
MW541.59 g/mol
LogP3.66
Rot. Bonds2

About (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

(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 (PubChem CID 3604457) has the molecular formula C28H23N5O5S and a molecular weight of 541.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID3604457
Molecular FormulaC28H23N5O5S
Molecular Weight541.59 g/mol
Exact Mass541.14
IUPAC Name(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
SMILESCC1CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4[nH]c(=S)[nH]c(=O)c43)c3cc(OC(=O)c4ccccc4)cc1c32
InChIInChI=1S/C28H23N5O5S/c1-13-11-27(2,3)33-20-16(13)9-15(37-24(35)14-7-5-4-6-8-14)10-17(20)28(25(33)36)18(12-29)21(30)38-23-19(28)22(34)31-26(39)32-23/h4-10,13H,11,30H2,1-3H3,(H2,31,32,34,39)
InChIKeyBJFZSTLPXJDSHJ-UHFFFAOYSA-N
XLogP3.66
TPSA154.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4[nH]c(=S)[nH]c(=O)c43)c3cc(OC(=O)c4ccccc4)cc1c32.
What is the InChIKey of (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?
The InChIKey is BJFZSTLPXJDSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O5S/c1-13-11-27(2,3)33-20-16(13)9-15(37-24(35)14-7-5-4-6-8-14)10-17(20)28(25(33)36)18(12-29)21(30)38-23-19(28)22(34)31-26(39)32-23/h4-10,13H,11,30H2,1-3H3,(H2,31,32,34,39).
What are the key properties of (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?
(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 has a molecular weight of 541.59 g/mol, XLogP of 3.66, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 3604457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).