(2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid

C14H14BrFO2S — CID 143670996

IUPAC(2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid
SMILESC=C/C(=C\C(=C)F)[C@H](c1ccc(Br)s1)[C@H](C)C(=O)O
InChIInChI=1S/C14H14BrFO2S/c1-4-10(7-8(2)16)13(9(3)14(17)18)11-5-6-12(15)19-11/h4-7,9,13H,1-2H2,3H3,(H,17,18)/b10-7+/t9-,13+/m0/s1
InChIKeyQVAROWLNFWZCQH-UIJZBTPISA-N
MW345.23 g/mol
LogP4.91
Rot. Bonds6

About (2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid

(2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid (PubChem CID 143670996) has the molecular formula C14H14BrFO2S and a molecular weight of 345.23 g/mol. Its IUPAC name is (2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid.

Molecular Properties

Compound Name(2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid
PubChem CID143670996
Molecular FormulaC14H14BrFO2S
Molecular Weight345.23 g/mol
Exact Mass343.99
IUPAC Name(2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid
SMILESC=C/C(=C\C(=C)F)[C@H](c1ccc(Br)s1)[C@H](C)C(=O)O
InChIInChI=1S/C14H14BrFO2S/c1-4-10(7-8(2)16)13(9(3)14(17)18)11-5-6-12(15)19-11/h4-7,9,13H,1-2H2,3H3,(H,17,18)/b10-7+/t9-,13+/m0/s1
InChIKeyQVAROWLNFWZCQH-UIJZBTPISA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid?
The IUPAC name of (2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid (CID 143670996) is (2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid.
What is the SMILES notation for (2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid?
The canonical SMILES for (2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid is C=C/C(=C\C(=C)F)[C@H](c1ccc(Br)s1)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid?
The InChIKey is QVAROWLNFWZCQH-UIJZBTPISA-N. The full InChI is InChI=1S/C14H14BrFO2S/c1-4-10(7-8(2)16)13(9(3)14(17)18)11-5-6-12(15)19-11/h4-7,9,13H,1-2H2,3H3,(H,17,18)/b10-7+/t9-,13+/m0/s1.
What are the key properties of (2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid?
(2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid has a molecular weight of 345.23 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-6-fluoro-2-methylhepta-4,6-dienoic acid is sourced from PubChem (CID 143670996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).