ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate

C19H14N2O2S — CID 47079796

IUPACethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate
SMILESCCOC(=O)c1c2c3ccccc3[nH]c2n2c1sc1ccccc12
InChIInChI=1S/C19H14N2O2S/c1-2-23-19(22)16-15-11-7-3-4-8-12(11)20-17(15)21-13-9-5-6-10-14(13)24-18(16)21/h3-10,20H,2H2,1H3
InChIKeyWUHPJFLSPYVOLO-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.97
Rot. Bonds2

About ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate

ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate (PubChem CID 47079796) has the molecular formula C19H14N2O2S and a molecular weight of 334.40 g/mol. Its IUPAC name is ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate
PubChem CID47079796
Molecular FormulaC19H14N2O2S
Molecular Weight334.40 g/mol
Exact Mass334.08
IUPAC Nameethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate
SMILESCCOC(=O)c1c2c3ccccc3[nH]c2n2c1sc1ccccc12
InChIInChI=1S/C19H14N2O2S/c1-2-23-19(22)16-15-11-7-3-4-8-12(11)20-17(15)21-13-9-5-6-10-14(13)24-18(16)21/h3-10,20H,2H2,1H3
InChIKeyWUHPJFLSPYVOLO-UHFFFAOYSA-N
XLogP4.97
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate?
The IUPAC name of ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate (CID 47079796) is ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate.
What is the SMILES notation for ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate?
The canonical SMILES for ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate is CCOC(=O)c1c2c3ccccc3[nH]c2n2c1sc1ccccc12.
What is the InChIKey of ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate?
The InChIKey is WUHPJFLSPYVOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S/c1-2-23-19(22)16-15-11-7-3-4-8-12(11)20-17(15)21-13-9-5-6-10-14(13)24-18(16)21/h3-10,20H,2H2,1H3.
What are the key properties of ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate?
ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate is sourced from PubChem (CID 47079796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).