2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine

C10H13NOS — CID 121455229

IUPAC2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine
SMILES[2H]C1NCc2cc(OC)ccc2SC1[2H]
InChIInChI=1S/C10H13NOS/c1-12-9-2-3-10-8(6-9)7-11-4-5-13-10/h2-3,6,11H,4-5,7H2,1H3/i4D,5D
InChIKeyVXSSDKLUAZVADY-KFRNQKGQSA-N
MW197.30 g/mol
LogP1.89
Rot. Bonds1

About 2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine

2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine (PubChem CID 121455229) has the molecular formula C10H13NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine.

Molecular Properties

Compound Name2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine
PubChem CID121455229
Molecular FormulaC10H13NOS
Molecular Weight197.30 g/mol
Exact Mass197.08
IUPAC Name2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine
SMILES[2H]C1NCc2cc(OC)ccc2SC1[2H]
InChIInChI=1S/C10H13NOS/c1-12-9-2-3-10-8(6-9)7-11-4-5-13-10/h2-3,6,11H,4-5,7H2,1H3/i4D,5D
InChIKeyVXSSDKLUAZVADY-KFRNQKGQSA-N
XLogP1.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine?
The IUPAC name of 2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine (CID 121455229) is 2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine.
What is the SMILES notation for 2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine?
The canonical SMILES for 2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine is [2H]C1NCc2cc(OC)ccc2SC1[2H].
What is the InChIKey of 2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine?
The InChIKey is VXSSDKLUAZVADY-KFRNQKGQSA-N. The full InChI is InChI=1S/C10H13NOS/c1-12-9-2-3-10-8(6-9)7-11-4-5-13-10/h2-3,6,11H,4-5,7H2,1H3/i4D,5D.
What are the key properties of 2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine?
2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine has a molecular weight of 197.30 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dideuterio-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine is sourced from PubChem (CID 121455229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).