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

C18H24N2O4S — CID 5070550

IUPACethyl 10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCCOC(=O)C1C2NC(=S)N(CCCOC)C1(C)Oc1ccccc12
InChIInChI=1S/C18H24N2O4S/c1-4-23-16(21)14-15-12-8-5-6-9-13(12)24-18(14,2)20(17(25)19-15)10-7-11-22-3/h5-6,8-9,14-15H,4,7,10-11H2,1-3H3,(H,19,25)
InChIKeyFWJHLAYEGYTVCD-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.24
Rot. Bonds6

About 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

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 (PubChem CID 5070550) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
PubChem CID5070550
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Nameethyl 10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCCOC(=O)C1C2NC(=S)N(CCCOC)C1(C)Oc1ccccc12
InChIInChI=1S/C18H24N2O4S/c1-4-23-16(21)14-15-12-8-5-6-9-13(12)24-18(14,2)20(17(25)19-15)10-7-11-22-3/h5-6,8-9,14-15H,4,7,10-11H2,1-3H3,(H,19,25)
InChIKeyFWJHLAYEGYTVCD-UHFFFAOYSA-N
XLogP2.24
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1C2NC(=S)N(CCCOC)C1(C)Oc1ccccc12.
What is the InChIKey of 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?
The InChIKey is FWJHLAYEGYTVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-4-23-16(21)14-15-12-8-5-6-9-13(12)24-18(14,2)20(17(25)19-15)10-7-11-22-3/h5-6,8-9,14-15H,4,7,10-11H2,1-3H3,(H,19,25).
What are the key properties of 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?
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 has a molecular weight of 364.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5070550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).