7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide

C12H9Cl2NO2S2 — CID 130276171

IUPAC7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide
SMILESCN1c2ccsc2C(Cl)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C12H9Cl2NO2S2/c1-15-9-4-5-18-12(9)11(14)8-3-2-7(13)6-10(8)19(15,16)17/h2-6,11H,1H3
InChIKeyDUWSTYULBUMHFU-UHFFFAOYSA-N
MW334.25 g/mol
LogP3.87
Rot. Bonds

About 7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide

7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide (PubChem CID 130276171) has the molecular formula C12H9Cl2NO2S2 and a molecular weight of 334.25 g/mol. Its IUPAC name is 7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide.

Molecular Properties

Compound Name7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide
PubChem CID130276171
Molecular FormulaC12H9Cl2NO2S2
Molecular Weight334.25 g/mol
Exact Mass332.95
IUPAC Name7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide
SMILESCN1c2ccsc2C(Cl)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C12H9Cl2NO2S2/c1-15-9-4-5-18-12(9)11(14)8-3-2-7(13)6-10(8)19(15,16)17/h2-6,11H,1H3
InChIKeyDUWSTYULBUMHFU-UHFFFAOYSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide?
The IUPAC name of 7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide (CID 130276171) is 7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide.
What is the SMILES notation for 7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide?
The canonical SMILES for 7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide is CN1c2ccsc2C(Cl)c2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of 7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide?
The InChIKey is DUWSTYULBUMHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2S2/c1-15-9-4-5-18-12(9)11(14)8-3-2-7(13)6-10(8)19(15,16)17/h2-6,11H,1H3.
What are the key properties of 7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide?
7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide has a molecular weight of 334.25 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-dichloro-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepine 5,5-dioxide is sourced from PubChem (CID 130276171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).