ethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate

C22H22N4O3S — CID 5297518

IUPACethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(cc2C#N)N2CCC3CC2)cc1
InChIInChI=1S/C22H22N4O3S/c1-2-29-22(28)15-3-5-17(6-4-15)24-19(27)13-30-21-16(12-23)11-18-20(25-21)14-7-9-26(18)10-8-14/h3-6,11,14H,2,7-10,13H2,1H3,(H,24,27)
InChIKeyVRQVLVWHYRMLBX-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.56
Rot. Bonds6

About ethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 5297518) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID5297518
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Nameethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(cc2C#N)N2CCC3CC2)cc1
InChIInChI=1S/C22H22N4O3S/c1-2-29-22(28)15-3-5-17(6-4-15)24-19(27)13-30-21-16(12-23)11-18-20(25-21)14-7-9-26(18)10-8-14/h3-6,11,14H,2,7-10,13H2,1H3,(H,24,27)
InChIKeyVRQVLVWHYRMLBX-UHFFFAOYSA-N
XLogP3.56
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate (CID 5297518) is ethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3c(cc2C#N)N2CCC3CC2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is VRQVLVWHYRMLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-2-29-22(28)15-3-5-17(6-4-15)24-19(27)13-30-21-16(12-23)11-18-20(25-21)14-7-9-26(18)10-8-14/h3-6,11,14H,2,7-10,13H2,1H3,(H,24,27).
What are the key properties of ethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 422.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 5297518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).