2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide

C21H20N4O2S — CID 40690106

IUPAC2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O
InChIInChI=1S/C21H20N4O2S/c1-4-14-7-5-6-8-15(14)24-16(26)10-25-11-22-18-17-12(2)9-13(3)23-20(17)28-19(18)21(25)27/h5-9,11H,4,10H2,1-3H3,(H,24,26)
InChIKeyMSZQUWKVEOUADB-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.82
Rot. Bonds4

About 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide

2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide (PubChem CID 40690106) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide
PubChem CID40690106
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O
InChIInChI=1S/C21H20N4O2S/c1-4-14-7-5-6-8-15(14)24-16(26)10-25-11-22-18-17-12(2)9-13(3)23-20(17)28-19(18)21(25)27/h5-9,11H,4,10H2,1-3H3,(H,24,26)
InChIKeyMSZQUWKVEOUADB-UHFFFAOYSA-N
XLogP3.82
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide (CID 40690106) is 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O.
What is the InChIKey of 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide?
The InChIKey is MSZQUWKVEOUADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-4-14-7-5-6-8-15(14)24-16(26)10-25-11-22-18-17-12(2)9-13(3)23-20(17)28-19(18)21(25)27/h5-9,11H,4,10H2,1-3H3,(H,24,26).
What are the key properties of 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide?
2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide has a molecular weight of 392.48 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 40690106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).