3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C19H17NO3S — CID 585007

IUPAC3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCOc1ccc(C)cc1CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C19H17NO3S/c1-13-9-10-17(23-2)15(11-13)12-20-16-7-3-5-14-6-4-8-18(19(14)16)24(20,21)22/h3-11H,12H2,1-2H3
InChIKeyGABGWZPVULQFDI-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.87
Rot. Bonds3

About 3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 585007) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID585007
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCOc1ccc(C)cc1CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C19H17NO3S/c1-13-9-10-17(23-2)15(11-13)12-20-16-7-3-5-14-6-4-8-18(19(14)16)24(20,21)22/h3-11H,12H2,1-2H3
InChIKeyGABGWZPVULQFDI-UHFFFAOYSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 585007) is 3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is COc1ccc(C)cc1CN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is GABGWZPVULQFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-13-9-10-17(23-2)15(11-13)12-20-16-7-3-5-14-6-4-8-18(19(14)16)24(20,21)22/h3-11H,12H2,1-2H3.
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 339.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 585007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).