4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine

C20H20N2O3S — CID 126842707

IUPAC4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
SMILESCOc1ccccc1C1NS(=O)(=O)c2cccc3c(N(C)C)ccc1c23
InChIInChI=1S/C20H20N2O3S/c1-22(2)16-12-11-15-19-13(16)8-6-10-18(19)26(23,24)21-20(15)14-7-4-5-9-17(14)25-3/h4-12,20-21H,1-3H3
InChIKeyXCFDDEOGVFLXBA-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.30
Rot. Bonds3

About 4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine

4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine (PubChem CID 126842707) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
PubChem CID126842707
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
SMILESCOc1ccccc1C1NS(=O)(=O)c2cccc3c(N(C)C)ccc1c23
InChIInChI=1S/C20H20N2O3S/c1-22(2)16-12-11-15-19-13(16)8-6-10-18(19)26(23,24)21-20(15)14-7-4-5-9-17(14)25-3/h4-12,20-21H,1-3H3
InChIKeyXCFDDEOGVFLXBA-UHFFFAOYSA-N
XLogP3.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The IUPAC name of 4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine (CID 126842707) is 4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine.
What is the SMILES notation for 4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The canonical SMILES for 4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine is COc1ccccc1C1NS(=O)(=O)c2cccc3c(N(C)C)ccc1c23.
What is the InChIKey of 4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The InChIKey is XCFDDEOGVFLXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-22(2)16-12-11-15-19-13(16)8-6-10-18(19)26(23,24)21-20(15)14-7-4-5-9-17(14)25-3/h4-12,20-21H,1-3H3.
What are the key properties of 4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine has a molecular weight of 368.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-N,N-dimethyl-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine is sourced from PubChem (CID 126842707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).