N-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

C23H19N5O3S — CID 53172407

IUPACN-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cn2c(=O)c3cc(-c4cccs4)nn3c3ncccc32)cc1
InChIInChI=1S/C23H19N5O3S/c1-31-16-8-6-15(7-9-16)13-25-21(29)14-27-18-4-2-10-24-22(18)28-19(23(27)30)12-17(26-28)20-5-3-11-32-20/h2-12H,13-14H2,1H3,(H,25,29)
InChIKeyJUZLQSOZFGGVGV-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.10
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

N-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (PubChem CID 53172407) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
PubChem CID53172407
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cn2c(=O)c3cc(-c4cccs4)nn3c3ncccc32)cc1
InChIInChI=1S/C23H19N5O3S/c1-31-16-8-6-15(7-9-16)13-25-21(29)14-27-18-4-2-10-24-22(18)28-19(23(27)30)12-17(26-28)20-5-3-11-32-20/h2-12H,13-14H2,1H3,(H,25,29)
InChIKeyJUZLQSOZFGGVGV-UHFFFAOYSA-N
XLogP3.10
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (CID 53172407) is N-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is COc1ccc(CNC(=O)Cn2c(=O)c3cc(-c4cccs4)nn3c3ncccc32)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The InChIKey is JUZLQSOZFGGVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-31-16-8-6-15(7-9-16)13-25-21(29)14-27-18-4-2-10-24-22(18)28-19(23(27)30)12-17(26-28)20-5-3-11-32-20/h2-12H,13-14H2,1H3,(H,25,29).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
N-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide has a molecular weight of 445.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is sourced from PubChem (CID 53172407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).