ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate

C22H18N2O2S — CID 19012254

IUPACethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate
SMILESCCOC(=O)c1cc2c3cccc4c3n(c2c(-c2ccccc2)n1)CCS4
InChIInChI=1S/C22H18N2O2S/c1-2-26-22(25)17-13-16-15-9-6-10-18-20(15)24(11-12-27-18)21(16)19(23-17)14-7-4-3-5-8-14/h3-10,13H,2,11-12H2,1H3
InChIKeyBNFGVPMOZRHKRJ-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.14
Rot. Bonds3

About ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate

ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate (PubChem CID 19012254) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate
PubChem CID19012254
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Nameethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate
SMILESCCOC(=O)c1cc2c3cccc4c3n(c2c(-c2ccccc2)n1)CCS4
InChIInChI=1S/C22H18N2O2S/c1-2-26-22(25)17-13-16-15-9-6-10-18-20(15)24(11-12-27-18)21(16)19(23-17)14-7-4-3-5-8-14/h3-10,13H,2,11-12H2,1H3
InChIKeyBNFGVPMOZRHKRJ-UHFFFAOYSA-N
XLogP5.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate?
The IUPAC name of ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate (CID 19012254) is ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate.
What is the SMILES notation for ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate?
The canonical SMILES for ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate is CCOC(=O)c1cc2c3cccc4c3n(c2c(-c2ccccc2)n1)CCS4.
What is the InChIKey of ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate?
The InChIKey is BNFGVPMOZRHKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-2-26-22(25)17-13-16-15-9-6-10-18-20(15)24(11-12-27-18)21(16)19(23-17)14-7-4-3-5-8-14/h3-10,13H,2,11-12H2,1H3.
What are the key properties of ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate?
ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate has a molecular weight of 374.47 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate is sourced from PubChem (CID 19012254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).