methyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate

C20H22N2O2S — CID 166667567

IUPACmethyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILESC/C=C1/CN2CCSC34C(=C(C(=O)OC)[C@H]1CC23)Nc1ccccc14
InChIInChI=1S/C20H22N2O2S/c1-3-12-11-22-8-9-25-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16?,20?/m0/s1
InChIKeyLCFASSIMOZYFLL-QUNYVJSUSA-N
MW354.48 g/mol
LogP3.13
Rot. Bonds1

About methyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate

methyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate (PubChem CID 166667567) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is methyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID166667567
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Namemethyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILESC/C=C1/CN2CCSC34C(=C(C(=O)OC)[C@H]1CC23)Nc1ccccc14
InChIInChI=1S/C20H22N2O2S/c1-3-12-11-22-8-9-25-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16?,20?/m0/s1
InChIKeyLCFASSIMOZYFLL-QUNYVJSUSA-N
XLogP3.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The IUPAC name of methyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate (CID 166667567) is methyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate is C/C=C1/CN2CCSC34C(=C(C(=O)OC)[C@H]1CC23)Nc1ccccc14.
What is the InChIKey of methyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The InChIKey is LCFASSIMOZYFLL-QUNYVJSUSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-3-12-11-22-8-9-25-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16?,20?/m0/s1.
What are the key properties of methyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate?
methyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 354.48 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 166667567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).