2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C11H13NOS — CID 2728638

IUPAC2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1Sc2ccccc2NC(=O)C1C
InChIInChI=1S/C11H13NOS/c1-7-8(2)14-10-6-4-3-5-9(10)12-11(7)13/h3-8H,1-2H3,(H,12,13)
InChIKeyGTUFEXDPRZPSSZ-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.76
Rot. Bonds

About 2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 2728638) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID2728638
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1Sc2ccccc2NC(=O)C1C
InChIInChI=1S/C11H13NOS/c1-7-8(2)14-10-6-4-3-5-9(10)12-11(7)13/h3-8H,1-2H3,(H,12,13)
InChIKeyGTUFEXDPRZPSSZ-UHFFFAOYSA-N
XLogP2.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 2728638) is 2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC1Sc2ccccc2NC(=O)C1C.
What is the InChIKey of 2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is GTUFEXDPRZPSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-7-8(2)14-10-6-4-3-5-9(10)12-11(7)13/h3-8H,1-2H3,(H,12,13).
What are the key properties of 2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 207.30 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 2728638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).