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

C20H20FNO4S — CID 16746543

IUPACmethyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate
SMILESC=C1CCN(C(Cc2ccccc2)C(=O)OC)S(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C20H20FNO4S/c1-14-10-11-22(27(24,25)19-9-8-16(21)13-17(14)19)18(20(23)26-2)12-15-6-4-3-5-7-15/h3-9,13,18H,1,10-12H2,2H3
InChIKeyXSXHOOKLMNJVEH-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.02
Rot. Bonds4

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

methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate (PubChem CID 16746543) has the molecular formula C20H20FNO4S and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate
PubChem CID16746543
Molecular FormulaC20H20FNO4S
Molecular Weight389.45 g/mol
Exact Mass389.11
IUPAC Namemethyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate
SMILESC=C1CCN(C(Cc2ccccc2)C(=O)OC)S(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C20H20FNO4S/c1-14-10-11-22(27(24,25)19-9-8-16(21)13-17(14)19)18(20(23)26-2)12-15-6-4-3-5-7-15/h3-9,13,18H,1,10-12H2,2H3
InChIKeyXSXHOOKLMNJVEH-UHFFFAOYSA-N
XLogP3.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.02
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-phenylpropanoate?
The IUPAC name of methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate (CID 16746543) is methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate is C=C1CCN(C(Cc2ccccc2)C(=O)OC)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-phenylpropanoate?
The InChIKey is XSXHOOKLMNJVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4S/c1-14-10-11-22(27(24,25)19-9-8-16(21)13-17(14)19)18(20(23)26-2)12-15-6-4-3-5-7-15/h3-9,13,18H,1,10-12H2,2H3.
What are the key properties of methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate?
methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate has a molecular weight of 389.45 g/mol, XLogP of 3.02, 4 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-phenylpropanoate is sourced from PubChem (CID 16746543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).