methyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate

C14H17NO3S — CID 3665009

IUPACmethyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate
SMILESCOC(=O)CN1C(=O)CC(C)(C)Sc2ccccc21
InChIInChI=1S/C14H17NO3S/c1-14(2)8-12(16)15(9-13(17)18-3)10-6-4-5-7-11(10)19-14/h4-7H,8-9H2,1-3H3
InChIKeyHSFSYLTYBUDJLT-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.47
Rot. Bonds2

About methyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate

methyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate (PubChem CID 3665009) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate
PubChem CID3665009
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Namemethyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate
SMILESCOC(=O)CN1C(=O)CC(C)(C)Sc2ccccc21
InChIInChI=1S/C14H17NO3S/c1-14(2)8-12(16)15(9-13(17)18-3)10-6-4-5-7-11(10)19-14/h4-7H,8-9H2,1-3H3
InChIKeyHSFSYLTYBUDJLT-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate?
The IUPAC name of methyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate (CID 3665009) is methyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate.
What is the SMILES notation for methyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate?
The canonical SMILES for methyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate is COC(=O)CN1C(=O)CC(C)(C)Sc2ccccc21.
What is the InChIKey of methyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate?
The InChIKey is HSFSYLTYBUDJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(2)8-12(16)15(9-13(17)18-3)10-6-4-5-7-11(10)19-14/h4-7H,8-9H2,1-3H3.
What are the key properties of methyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate?
methyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate has a molecular weight of 279.36 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate is sourced from PubChem (CID 3665009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).