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

C17H21N3O6S — CID 7299275

IUPACethyl (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
SMILESCCOC(=O)[C@H]1[C@@H]2NC(=S)N(CCOC)[C@@]1(C)Oc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H21N3O6S/c1-4-25-15(21)13-14-11-9-10(20(22)23)5-6-12(11)26-17(13,2)19(7-8-24-3)16(27)18-14/h5-6,9,13-14H,4,7-8H2,1-3H3,(H,18,27)/t13-,14-,17+/m1/s1
InChIKeyIJIIMYROSOHIAZ-CPUCHLNUSA-N
MW395.44 g/mol
LogP1.76
Rot. Bonds6

About 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

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 (PubChem CID 7299275) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID7299275
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1[C@@H]2NC(=S)N(CCOC)[C@@]1(C)Oc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H21N3O6S/c1-4-25-15(21)13-14-11-9-10(20(22)23)5-6-12(11)26-17(13,2)19(7-8-24-3)16(27)18-14/h5-6,9,13-14H,4,7-8H2,1-3H3,(H,18,27)/t13-,14-,17+/m1/s1
InChIKeyIJIIMYROSOHIAZ-CPUCHLNUSA-N
XLogP1.76
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 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 (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)-10-(4-fluorophenyl)-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 98045191
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,13S)-6-methoxy-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 98383938
ethyl (1S,9R,13R)-6-ethoxy-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 98045304
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
(1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124746328
ethyl (1R,9S,13S)-10-(2,6-dimethylphenyl)-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 98351517
(1R,9S,13S)-N-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124745299
ethyl (1R,9S,13R)-4-chloro-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98351464
ethyl 4-chloro-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3698859
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1[C@@H]2NC(=S)N(CCOC)[C@@]1(C)Oc1ccc([N+](=O)[O-])cc12.
What is the InChIKey of 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?
The InChIKey is IJIIMYROSOHIAZ-CPUCHLNUSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-4-25-15(21)13-14-11-9-10(20(22)23)5-6-12(11)26-17(13,2)19(7-8-24-3)16(27)18-14/h5-6,9,13-14H,4,7-8H2,1-3H3,(H,18,27)/t13-,14-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 395.44 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7299275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).