ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C22H23BrN2O3S — CID 98045318

IUPACethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2NC(=S)N(CCc3ccccc3)[C@@]1(C)Oc1ccc(Br)cc12
InChIInChI=1S/C22H23BrN2O3S/c1-3-27-20(26)18-19-16-13-15(23)9-10-17(16)28-22(18,2)25(21(29)24-19)12-11-14-7-5-4-6-8-14/h4-10,13,18-19H,3,11-12H2,1-2H3,(H,24,29)/t18-,19+,22+/m1/s1
InChIKeyBZCIYEZCJVMLRM-DXIQSLLYSA-N
MW475.41 g/mol
LogP4.21
Rot. Bonds5

About ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 98045318) has the molecular formula C22H23BrN2O3S and a molecular weight of 475.41 g/mol. Its IUPAC name is ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

Compound Nameethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
PubChem CID98045318
Molecular FormulaC22H23BrN2O3S
Molecular Weight475.41 g/mol
Exact Mass474.06
IUPAC Nameethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2NC(=S)N(CCc3ccccc3)[C@@]1(C)Oc1ccc(Br)cc12
InChIInChI=1S/C22H23BrN2O3S/c1-3-27-20(26)18-19-16-13-15(23)9-10-17(16)28-22(18,2)25(21(29)24-19)12-11-14-7-5-4-6-8-14/h4-10,13,18-19H,3,11-12H2,1-2H3,(H,24,29)/t18-,19+,22+/m1/s1
InChIKeyBZCIYEZCJVMLRM-DXIQSLLYSA-N
XLogP4.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate with MolForge

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Related Compounds

ethyl (1S,9S,13S)-4-bromo-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 92694024
ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045165
ethyl (1R,9S,13S)-10-ethyl-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98611432
ethyl (1R,9S,13R)-4-bromo-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045186
ethyl 10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 5070550
ethyl (1S,9S,13S)-10-(2-methoxyethyl)-9-methyl-4-nitro-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 7299275
ethyl (1R,9S,13S)-4-methoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045131
ethyl (1S,9S,13S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 1023245
(1R,9R,13R)-N-(4-chlorophenyl)-4-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92694050
methyl (1R,9S,13R)-4-bromo-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98384042
(1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045828
ethyl (1R,9S,13R)-4-chloro-10-(3-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98148702

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The IUPAC name of ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 98045318) is ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.
What is the SMILES notation for ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The canonical SMILES for ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is CCOC(=O)[C@H]1[C@H]2NC(=S)N(CCc3ccccc3)[C@@]1(C)Oc1ccc(Br)cc12.
What is the InChIKey of ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The InChIKey is BZCIYEZCJVMLRM-DXIQSLLYSA-N. The full InChI is InChI=1S/C22H23BrN2O3S/c1-3-27-20(26)18-19-16-13-15(23)9-10-17(16)28-22(18,2)25(21(29)24-19)12-11-14-7-5-4-6-8-14/h4-10,13,18-19H,3,11-12H2,1-2H3,(H,24,29)/t18-,19+,22+/m1/s1.
What are the key properties of ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 475.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 98045318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).