methyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate

C18H17ClFNO5S — CID 2077601

IUPACmethyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)CC1
InChIInChI=1S/C18H17ClFNO5S/c1-25-17(23)10-4-6-21(7-5-10)14(22)9-26-18(24)16-15(19)12-3-2-11(20)8-13(12)27-16/h2-3,8,10H,4-7,9H2,1H3
InChIKeyCSVQMLBBSHRVSD-UHFFFAOYSA-N
MW413.85 g/mol
LogP3.26
Rot. Bonds4

About methyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 2077601) has the molecular formula C18H17ClFNO5S and a molecular weight of 413.85 g/mol. Its IUPAC name is methyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID2077601
Molecular FormulaC18H17ClFNO5S
Molecular Weight413.85 g/mol
Exact Mass413.05
IUPAC Namemethyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)CC1
InChIInChI=1S/C18H17ClFNO5S/c1-25-17(23)10-4-6-21(7-5-10)14(22)9-26-18(24)16-15(19)12-3-2-11(20)8-13(12)27-16/h2-3,8,10H,4-7,9H2,1H3
InChIKeyCSVQMLBBSHRVSD-UHFFFAOYSA-N
XLogP3.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate (CID 2077601) is methyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)CC1.
What is the InChIKey of methyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is CSVQMLBBSHRVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO5S/c1-25-17(23)10-4-6-21(7-5-10)14(22)9-26-18(24)16-15(19)12-3-2-11(20)8-13(12)27-16/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of methyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 413.85 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2077601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).