methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate

C14H17NO4S — CID 16746548

IUPACmethyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate
SMILESC=C1CCN(C(C)C(=O)OC)S(=O)(=O)c2ccccc21
InChIInChI=1S/C14H17NO4S/c1-10-8-9-15(11(2)14(16)19-3)20(17,18)13-7-5-4-6-12(10)13/h4-7,11H,1,8-9H2,2-3H3
InChIKeyMLIUGWYEBRHPBP-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.66
Rot. Bonds2

About methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate

methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate (PubChem CID 16746548) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate
PubChem CID16746548
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate
SMILESC=C1CCN(C(C)C(=O)OC)S(=O)(=O)c2ccccc21
InChIInChI=1S/C14H17NO4S/c1-10-8-9-15(11(2)14(16)19-3)20(17,18)13-7-5-4-6-12(10)13/h4-7,11H,1,8-9H2,2-3H3
InChIKeyMLIUGWYEBRHPBP-UHFFFAOYSA-N
XLogP1.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate?
The IUPAC name of methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate (CID 16746548) is methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate.
What is the SMILES notation for methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate?
The canonical SMILES for methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate is C=C1CCN(C(C)C(=O)OC)S(=O)(=O)c2ccccc21.
What is the InChIKey of methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate?
The InChIKey is MLIUGWYEBRHPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-10-8-9-15(11(2)14(16)19-3)20(17,18)13-7-5-4-6-12(10)13/h4-7,11H,1,8-9H2,2-3H3.
What are the key properties of methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate?
methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate has a molecular weight of 295.36 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoate is sourced from PubChem (CID 16746548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).