ethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate

C28H28N2O4S — CID 21148358

IUPACethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1c(N(C(=O)Cc2ccccc2)C(=O)Cc2ccccc2)sc2c1C1CCN2CC1
InChIInChI=1S/C28H28N2O4S/c1-2-34-28(33)25-24-21-13-15-29(16-14-21)26(24)35-27(25)30(22(31)17-19-9-5-3-6-10-19)23(32)18-20-11-7-4-8-12-20/h3-12,21H,2,13-18H2,1H3
InChIKeyFTFKPPFFWXJSOO-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.97
Rot. Bonds7

About ethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate

ethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate (PubChem CID 21148358) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is ethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
PubChem CID21148358
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Nameethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1c(N(C(=O)Cc2ccccc2)C(=O)Cc2ccccc2)sc2c1C1CCN2CC1
InChIInChI=1S/C28H28N2O4S/c1-2-34-28(33)25-24-21-13-15-29(16-14-21)26(24)35-27(25)30(22(31)17-19-9-5-3-6-10-19)23(32)18-20-11-7-4-8-12-20/h3-12,21H,2,13-18H2,1H3
InChIKeyFTFKPPFFWXJSOO-UHFFFAOYSA-N
XLogP4.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate?
The IUPAC name of ethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate (CID 21148358) is ethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate.
What is the SMILES notation for ethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate?
The canonical SMILES for ethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate is CCOC(=O)c1c(N(C(=O)Cc2ccccc2)C(=O)Cc2ccccc2)sc2c1C1CCN2CC1.
What is the InChIKey of ethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate?
The InChIKey is FTFKPPFFWXJSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-2-34-28(33)25-24-21-13-15-29(16-14-21)26(24)35-27(25)30(22(31)17-19-9-5-3-6-10-19)23(32)18-20-11-7-4-8-12-20/h3-12,21H,2,13-18H2,1H3.
What are the key properties of ethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate?
ethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 21148358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).