methyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate

C21H18FNO4S2 — CID 20944609

IUPACmethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H18FNO4S2/c1-27-21(24)19-20(18-16(22)8-5-9-17(18)28-19)29(25,26)23-12-10-15(11-13-23)14-6-3-2-4-7-14/h2-10H,11-13H2,1H3
InChIKeyAWCDLDHMCFXIEA-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.30
Rot. Bonds4

About methyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate

methyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate (PubChem CID 20944609) has the molecular formula C21H18FNO4S2 and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate
PubChem CID20944609
Molecular FormulaC21H18FNO4S2
Molecular Weight431.51 g/mol
Exact Mass431.07
IUPAC Namemethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H18FNO4S2/c1-27-21(24)19-20(18-16(22)8-5-9-17(18)28-19)29(25,26)23-12-10-15(11-13-23)14-6-3-2-4-7-14/h2-10H,11-13H2,1H3
InChIKeyAWCDLDHMCFXIEA-UHFFFAOYSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate (CID 20944609) is methyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of methyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate?
The InChIKey is AWCDLDHMCFXIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S2/c1-27-21(24)19-20(18-16(22)8-5-9-17(18)28-19)29(25,26)23-12-10-15(11-13-23)14-6-3-2-4-7-14/h2-10H,11-13H2,1H3.
What are the key properties of methyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate?
methyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 20944609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).