methyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate

C14H14FNO5S2 — CID 20944607

IUPACmethyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C14H14FNO5S2/c1-20-14(17)12-13(11-9(15)3-2-4-10(11)22-12)23(18,19)16-5-7-21-8-6-16/h2-4H,5-8H2,1H3
InChIKeyADOOOACDUSWDSG-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.85
Rot. Bonds3

About methyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate

methyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate (PubChem CID 20944607) has the molecular formula C14H14FNO5S2 and a molecular weight of 359.40 g/mol. Its IUPAC name is methyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate
PubChem CID20944607
Molecular FormulaC14H14FNO5S2
Molecular Weight359.40 g/mol
Exact Mass359.03
IUPAC Namemethyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C14H14FNO5S2/c1-20-14(17)12-13(11-9(15)3-2-4-10(11)22-12)23(18,19)16-5-7-21-8-6-16/h2-4H,5-8H2,1H3
InChIKeyADOOOACDUSWDSG-UHFFFAOYSA-N
XLogP1.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate (CID 20944607) is methyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCOCC1.
What is the InChIKey of methyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate?
The InChIKey is ADOOOACDUSWDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO5S2/c1-20-14(17)12-13(11-9(15)3-2-4-10(11)22-12)23(18,19)16-5-7-21-8-6-16/h2-4H,5-8H2,1H3.
What are the key properties of methyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate?
methyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 20944607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).