methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate

C16H20FNO4S — CID 16746549

IUPACmethyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate
SMILESC=C1CCN(C(C(=O)OC)C(C)C)S(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C16H20FNO4S/c1-10(2)15(16(19)22-4)18-8-7-11(3)13-9-12(17)5-6-14(13)23(18,20)21/h5-6,9-10,15H,3,7-8H2,1-2,4H3
InChIKeyUPAXSQGOHNYEOQ-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.43
Rot. Bonds3

About methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate

methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate (PubChem CID 16746549) has the molecular formula C16H20FNO4S and a molecular weight of 341.40 g/mol. Its IUPAC name is methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate
PubChem CID16746549
Molecular FormulaC16H20FNO4S
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Namemethyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate
SMILESC=C1CCN(C(C(=O)OC)C(C)C)S(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C16H20FNO4S/c1-10(2)15(16(19)22-4)18-8-7-11(3)13-9-12(17)5-6-14(13)23(18,20)21/h5-6,9-10,15H,3,7-8H2,1-2,4H3
InChIKeyUPAXSQGOHNYEOQ-UHFFFAOYSA-N
XLogP2.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate?
The IUPAC name of methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate (CID 16746549) is methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate is C=C1CCN(C(C(=O)OC)C(C)C)S(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate?
The InChIKey is UPAXSQGOHNYEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4S/c1-10(2)15(16(19)22-4)18-8-7-11(3)13-9-12(17)5-6-14(13)23(18,20)21/h5-6,9-10,15H,3,7-8H2,1-2,4H3.
What are the key properties of methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate?
methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate has a molecular weight of 341.40 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-methylbutanoate is sourced from PubChem (CID 16746549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).