2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide

C21H18N4O2S — CID 7708789

IUPAC2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide
SMILESO=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCCS3)Nc1ccccc1
InChIInChI=1S/C21H18N4O2S/c26-17(22-14-7-2-1-3-8-14)13-25-16-10-5-4-9-15(16)18-19(25)20(27)24-11-6-12-28-21(24)23-18/h1-5,7-10H,6,11-13H2,(H,22,26)
InChIKeyUQPILLAPEZIXTO-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.49
Rot. Bonds3

About 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide

2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide (PubChem CID 7708789) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide.

Molecular Properties

Compound Name2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide
PubChem CID7708789
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide
SMILESO=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCCS3)Nc1ccccc1
InChIInChI=1S/C21H18N4O2S/c26-17(22-14-7-2-1-3-8-14)13-25-16-10-5-4-9-15(16)18-19(25)20(27)24-11-6-12-28-21(24)23-18/h1-5,7-10H,6,11-13H2,(H,22,26)
InChIKeyUQPILLAPEZIXTO-UHFFFAOYSA-N
XLogP3.49
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide?
The IUPAC name of 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide (CID 7708789) is 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide.
What is the SMILES notation for 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide?
The canonical SMILES for 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide is O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCCS3)Nc1ccccc1.
What is the InChIKey of 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide?
The InChIKey is UQPILLAPEZIXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-17(22-14-7-2-1-3-8-14)13-25-16-10-5-4-9-15(16)18-19(25)20(27)24-11-6-12-28-21(24)23-18/h1-5,7-10H,6,11-13H2,(H,22,26).
What are the key properties of 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide?
2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide has a molecular weight of 390.47 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-phenylacetamide is sourced from PubChem (CID 7708789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).