(E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid

C16H14FNO2S — CID 43313036

IUPAC(E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1N1CCc2sccc2C1
InChIInChI=1S/C16H14FNO2S/c17-13-2-3-14(11(9-13)1-4-16(19)20)18-7-5-15-12(10-18)6-8-21-15/h1-4,6,8-9H,5,7,10H2,(H,19,20)/b4-1+
InChIKeyOEMGTOIWNKKNSJ-DAFODLJHSA-N
MW303.36 g/mol
LogP3.55
Rot. Bonds3

About (E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 43313036) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid
PubChem CID43313036
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name(E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1N1CCc2sccc2C1
InChIInChI=1S/C16H14FNO2S/c17-13-2-3-14(11(9-13)1-4-16(19)20)18-7-5-15-12(10-18)6-8-21-15/h1-4,6,8-9H,5,7,10H2,(H,19,20)/b4-1+
InChIKeyOEMGTOIWNKKNSJ-DAFODLJHSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid (CID 43313036) is (E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)ccc1N1CCc2sccc2C1.
What is the InChIKey of (E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is OEMGTOIWNKKNSJ-DAFODLJHSA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-13-2-3-14(11(9-13)1-4-16(19)20)18-7-5-15-12(10-18)6-8-21-15/h1-4,6,8-9H,5,7,10H2,(H,19,20)/b4-1+.
What are the key properties of (E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 303.36 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 43313036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).