21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile

C21H16N4O2S — CID 135798913

IUPAC21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile
SMILES[H]/N=C1/C2=C(OCC)Nc3cc(O)ccc3C2C(C#N)=C2Sc3ccccc3N21
InChIInChI=1S/C21H16N4O2S/c1-2-27-20-18-17(12-8-7-11(26)9-14(12)24-20)13(10-22)21-25(19(18)23)15-5-3-4-6-16(15)28-21/h3-9,17,23-24,26H,2H2,1H3/b23-19-
InChIKeyBGIBDJSOTSIQQE-NMWGTECJSA-N
MW388.45 g/mol
LogP4.49
Rot. Bonds2

About 21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile

21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile (PubChem CID 135798913) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile.

Molecular Properties

Compound Name21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile
PubChem CID135798913
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile
SMILES[H]/N=C1/C2=C(OCC)Nc3cc(O)ccc3C2C(C#N)=C2Sc3ccccc3N21
InChIInChI=1S/C21H16N4O2S/c1-2-27-20-18-17(12-8-7-11(26)9-14(12)24-20)13(10-22)21-25(19(18)23)15-5-3-4-6-16(15)28-21/h3-9,17,23-24,26H,2H2,1H3/b23-19-
InChIKeyBGIBDJSOTSIQQE-NMWGTECJSA-N
XLogP4.49
TPSA92.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile?
The IUPAC name of 21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile (CID 135798913) is 21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile.
What is the SMILES notation for 21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile?
The canonical SMILES for 21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile is [H]/N=C1/C2=C(OCC)Nc3cc(O)ccc3C2C(C#N)=C2Sc3ccccc3N21.
What is the InChIKey of 21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile?
The InChIKey is BGIBDJSOTSIQQE-NMWGTECJSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-2-27-20-18-17(12-8-7-11(26)9-14(12)24-20)13(10-22)21-25(19(18)23)15-5-3-4-6-16(15)28-21/h3-9,17,23-24,26H,2H2,1H3/b23-19-.
What are the key properties of 21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile?
21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile has a molecular weight of 388.45 g/mol, XLogP of 4.49, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile is sourced from PubChem (CID 135798913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).