methyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate

C19H18FN3O4S2 — CID 16875717

IUPACmethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H18FN3O4S2/c1-27-19(24)17-18(16-13(20)5-4-6-14(16)28-17)29(25,26)23-11-9-22(10-12-23)15-7-2-3-8-21-15/h2-8H,9-12H2,1H3
InChIKeyZCRWTNRJEOUGNG-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.73
Rot. Bonds4

About methyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate

methyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate (PubChem CID 16875717) has the molecular formula C19H18FN3O4S2 and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
PubChem CID16875717
Molecular FormulaC19H18FN3O4S2
Molecular Weight435.50 g/mol
Exact Mass435.07
IUPAC Namemethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H18FN3O4S2/c1-27-19(24)17-18(16-13(20)5-4-6-14(16)28-17)29(25,26)23-11-9-22(10-12-23)15-7-2-3-8-21-15/h2-8H,9-12H2,1H3
InChIKeyZCRWTNRJEOUGNG-UHFFFAOYSA-N
XLogP2.73
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate (CID 16875717) is methyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of methyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The InChIKey is ZCRWTNRJEOUGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S2/c1-27-19(24)17-18(16-13(20)5-4-6-14(16)28-17)29(25,26)23-11-9-22(10-12-23)15-7-2-3-8-21-15/h2-8H,9-12H2,1H3.
What are the key properties of methyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
methyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16875717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).