ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate

C23H17N3O3S — CID 10621778

IUPACethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate
SMILESCCOC(=O)c1oc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c1N
InChIInChI=1S/C23H17N3O3S/c1-2-28-23(27)20-17(24)21-19(29-20)16-15(13-9-5-3-6-10-13)18(25-26-22(16)30-21)14-11-7-4-8-12-14/h3-12H,2,24H2,1H3
InChIKeyYNHJDJADKCASJG-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.53
Rot. Bonds4

About ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate

ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate (PubChem CID 10621778) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate
PubChem CID10621778
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Nameethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate
SMILESCCOC(=O)c1oc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c1N
InChIInChI=1S/C23H17N3O3S/c1-2-28-23(27)20-17(24)21-19(29-20)16-15(13-9-5-3-6-10-13)18(25-26-22(16)30-21)14-11-7-4-8-12-14/h3-12H,2,24H2,1H3
InChIKeyYNHJDJADKCASJG-UHFFFAOYSA-N
XLogP5.53
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate?
The IUPAC name of ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate (CID 10621778) is ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate?
The canonical SMILES for ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate is CCOC(=O)c1oc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c1N.
What is the InChIKey of ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate?
The InChIKey is YNHJDJADKCASJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S/c1-2-28-23(27)20-17(24)21-19(29-20)16-15(13-9-5-3-6-10-13)18(25-26-22(16)30-21)14-11-7-4-8-12-14/h3-12H,2,24H2,1H3.
What are the key properties of ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate?
ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate is sourced from PubChem (CID 10621778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).