6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine

C25H21NO2S — CID 59572257

IUPAC6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine
SMILESCc1ccc2c(c1)Sc1c(oc3ccc(C)cc13)N2c1cccc2c1OCCC2
InChIInChI=1S/C25H21NO2S/c1-15-9-11-21-18(13-15)24-25(28-21)26(19-10-8-16(2)14-22(19)29-24)20-7-3-5-17-6-4-12-27-23(17)20/h3,5,7-11,13-14H,4,6,12H2,1-2H3
InChIKeyPKTWPOZLECMMPR-UHFFFAOYSA-N
MW399.52 g/mol
LogP7.31
Rot. Bonds1

About 6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine

6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine (PubChem CID 59572257) has the molecular formula C25H21NO2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine
PubChem CID59572257
Molecular FormulaC25H21NO2S
Molecular Weight399.52 g/mol
Exact Mass399.13
IUPAC Name6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine
SMILESCc1ccc2c(c1)Sc1c(oc3ccc(C)cc13)N2c1cccc2c1OCCC2
InChIInChI=1S/C25H21NO2S/c1-15-9-11-21-18(13-15)24-25(28-21)26(19-10-8-16(2)14-22(19)29-24)20-7-3-5-17-6-4-12-27-23(17)20/h3,5,7-11,13-14H,4,6,12H2,1-2H3
InChIKeyPKTWPOZLECMMPR-UHFFFAOYSA-N
XLogP7.31
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine?
The IUPAC name of 6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine (CID 59572257) is 6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine.
What is the SMILES notation for 6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine?
The canonical SMILES for 6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine is Cc1ccc2c(c1)Sc1c(oc3ccc(C)cc13)N2c1cccc2c1OCCC2.
What is the InChIKey of 6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine?
The InChIKey is PKTWPOZLECMMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S/c1-15-9-11-21-18(13-15)24-25(28-21)26(19-10-8-16(2)14-22(19)29-24)20-7-3-5-17-6-4-12-27-23(17)20/h3,5,7-11,13-14H,4,6,12H2,1-2H3.
What are the key properties of 6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine?
6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine has a molecular weight of 399.52 g/mol, XLogP of 7.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine is sourced from PubChem (CID 59572257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).