[5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol

C20H14BrF2NOS2 — CID 70883194

IUPAC[5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
SMILESOC(C1=C(c2ccc(Br)s2)SCC1c1ccc(F)cc1F)c1cccnc1
InChIInChI=1S/C20H14BrF2NOS2/c21-17-6-5-16(27-17)20-18(19(25)11-2-1-7-24-9-11)14(10-26-20)13-4-3-12(22)8-15(13)23/h1-9,14,19,25H,10H2
InChIKeyQBLCHJKBUAITGN-UHFFFAOYSA-N
MW466.37 g/mol
LogP6.16
Rot. Bonds4

About [5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol

[5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol (PubChem CID 70883194) has the molecular formula C20H14BrF2NOS2 and a molecular weight of 466.37 g/mol. Its IUPAC name is [5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
PubChem CID70883194
Molecular FormulaC20H14BrF2NOS2
Molecular Weight466.37 g/mol
Exact Mass464.97
IUPAC Name[5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
SMILESOC(C1=C(c2ccc(Br)s2)SCC1c1ccc(F)cc1F)c1cccnc1
InChIInChI=1S/C20H14BrF2NOS2/c21-17-6-5-16(27-17)20-18(19(25)11-2-1-7-24-9-11)14(10-26-20)13-4-3-12(22)8-15(13)23/h1-9,14,19,25H,10H2
InChIKeyQBLCHJKBUAITGN-UHFFFAOYSA-N
XLogP6.16
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
The IUPAC name of [5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol (CID 70883194) is [5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol is OC(C1=C(c2ccc(Br)s2)SCC1c1ccc(F)cc1F)c1cccnc1.
What is the InChIKey of [5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
The InChIKey is QBLCHJKBUAITGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2NOS2/c21-17-6-5-16(27-17)20-18(19(25)11-2-1-7-24-9-11)14(10-26-20)13-4-3-12(22)8-15(13)23/h1-9,14,19,25H,10H2.
What are the key properties of [5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
[5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol has a molecular weight of 466.37 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-bromothiophen-2-yl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 70883194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).