ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate

C22H23NO2S — CID 127035830

IUPACethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate
SMILESCCOC(=O)N1CCc2ccccc2Cc2sc3ccccc3c2CC1
InChIInChI=1S/C22H23NO2S/c1-2-25-22(24)23-13-11-16-7-3-4-8-17(16)15-21-19(12-14-23)18-9-5-6-10-20(18)26-21/h3-10H,2,11-15H2,1H3
InChIKeyZBPNGKUYZAIANH-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.05
Rot. Bonds1

About ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate

ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate (PubChem CID 127035830) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate
PubChem CID127035830
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Nameethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate
SMILESCCOC(=O)N1CCc2ccccc2Cc2sc3ccccc3c2CC1
InChIInChI=1S/C22H23NO2S/c1-2-25-22(24)23-13-11-16-7-3-4-8-17(16)15-21-19(12-14-23)18-9-5-6-10-20(18)26-21/h3-10H,2,11-15H2,1H3
InChIKeyZBPNGKUYZAIANH-UHFFFAOYSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate with MolForge

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Related Compounds

11-Methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene
CID 122205438
Ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate
CID 127035828
Ethyl 6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene-10-carboxylate
CID 127035829
Ethyl 1-(2-thienyl)-1,2,3,4-tetrahydro-2-isoquinolinecarboxylate
CID 11580112
ethyl 6-fluoro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
CID 141521172
tert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate
CID 71813213
N-carbethoxy-4-(benzo[b]thiophene-7-yl)-1,2,3,6-tetrahydropyridine
CID 9925947
Tert-butyl 4-(4-ethyl-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate
CID 9946946
ethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11623394
Ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate
CID 11632309
2-t-Butoxycarbonyl-3,4-dihydro-1H-benzo[4,5]thieno[2,3-c]pyridine
CID 18377293
Ethyl 4-thieno[2,3-b]thiochromen-4-ylidenepiperidine-1-carboxylate
CID 20371495

Frequently Asked Questions

What is the IUPAC name of ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate?
The IUPAC name of ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate (CID 127035830) is ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate.
What is the SMILES notation for ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate?
The canonical SMILES for ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate is CCOC(=O)N1CCc2ccccc2Cc2sc3ccccc3c2CC1.
What is the InChIKey of ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate?
The InChIKey is ZBPNGKUYZAIANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-2-25-22(24)23-13-11-16-7-3-4-8-17(16)15-21-19(12-14-23)18-9-5-6-10-20(18)26-21/h3-10H,2,11-15H2,1H3.
What are the key properties of ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate?
ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate has a molecular weight of 365.50 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate is sourced from PubChem (CID 127035830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).