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

C22H20FNO4S2 — CID 20944624

IUPACethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H20FNO4S2/c1-2-28-22(25)20-21(19-17(23)9-6-10-18(19)29-20)30(26,27)24-13-11-16(12-14-24)15-7-4-3-5-8-15/h3-11H,2,12-14H2,1H3
InChIKeyMUPJMSAGQFPPGD-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.70
Rot. Bonds5

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

ethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate (PubChem CID 20944624) has the molecular formula C22H20FNO4S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate
PubChem CID20944624
Molecular FormulaC22H20FNO4S2
Molecular Weight445.54 g/mol
Exact Mass445.08
IUPAC Nameethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H20FNO4S2/c1-2-28-22(25)20-21(19-17(23)9-6-10-18(19)29-20)30(26,27)24-13-11-16(12-14-24)15-7-4-3-5-8-15/h3-11H,2,12-14H2,1H3
InChIKeyMUPJMSAGQFPPGD-UHFFFAOYSA-N
XLogP4.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate (CID 20944624) is ethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of ethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate?
The InChIKey is MUPJMSAGQFPPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4S2/c1-2-28-22(25)20-21(19-17(23)9-6-10-18(19)29-20)30(26,27)24-13-11-16(12-14-24)15-7-4-3-5-8-15/h3-11H,2,12-14H2,1H3.
What are the key properties of ethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 20944624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).