9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide

C21H19NO2S — CID 59572289

IUPAC9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide
SMILESCc1ccc(N2c3ccccc3S(=O)c3ccoc32)c2c1CCCC2
InChIInChI=1S/C21H19NO2S/c1-14-10-11-17(16-7-3-2-6-15(14)16)22-18-8-4-5-9-19(18)25(23)20-12-13-24-21(20)22/h4-5,8-13H,2-3,6-7H2,1H3
InChIKeyPWRQXHFBVUNWEJ-UHFFFAOYSA-N
MW349.46 g/mol
LogP5.42
Rot. Bonds1

About 9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide

9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide (PubChem CID 59572289) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide.

Molecular Properties

Compound Name9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide
PubChem CID59572289
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide
SMILESCc1ccc(N2c3ccccc3S(=O)c3ccoc32)c2c1CCCC2
InChIInChI=1S/C21H19NO2S/c1-14-10-11-17(16-7-3-2-6-15(14)16)22-18-8-4-5-9-19(18)25(23)20-12-13-24-21(20)22/h4-5,8-13H,2-3,6-7H2,1H3
InChIKeyPWRQXHFBVUNWEJ-UHFFFAOYSA-N
XLogP5.42
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide?
The IUPAC name of 9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide (CID 59572289) is 9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide.
What is the SMILES notation for 9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide?
The canonical SMILES for 9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide is Cc1ccc(N2c3ccccc3S(=O)c3ccoc32)c2c1CCCC2.
What is the InChIKey of 9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide?
The InChIKey is PWRQXHFBVUNWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-14-10-11-17(16-7-3-2-6-15(14)16)22-18-8-4-5-9-19(18)25(23)20-12-13-24-21(20)22/h4-5,8-13H,2-3,6-7H2,1H3.
What are the key properties of 9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide?
9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide has a molecular weight of 349.46 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide is sourced from PubChem (CID 59572289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).