3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one

C17H17NO3S — CID 19599347

IUPAC3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one
SMILESCC1(C)CS(=O)(=O)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C17H17NO3S/c1-17(2)12-22(20,21)15-11-7-6-10-14(15)18(16(17)19)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
InChIKeyARHQWWOYCRCGTE-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.16
Rot. Bonds1

About 3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one

3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one (PubChem CID 19599347) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one
PubChem CID19599347
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one
SMILESCC1(C)CS(=O)(=O)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C17H17NO3S/c1-17(2)12-22(20,21)15-11-7-6-10-14(15)18(16(17)19)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
InChIKeyARHQWWOYCRCGTE-UHFFFAOYSA-N
XLogP3.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one (CID 19599347) is 3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one is CC1(C)CS(=O)(=O)c2ccccc2N(c2ccccc2)C1=O.
What is the InChIKey of 3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one?
The InChIKey is ARHQWWOYCRCGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-17(2)12-22(20,21)15-11-7-6-10-14(15)18(16(17)19)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3.
What are the key properties of 3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one?
3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one has a molecular weight of 315.39 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,1-dioxo-5-phenyl-2H-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 19599347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).