methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate

C13H11NO2S — CID 23390270

IUPACmethyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(-c2ccncc2)cs1
InChIInChI=1S/C13H11NO2S/c1-16-13(15)3-2-12-8-11(9-17-12)10-4-6-14-7-5-10/h2-9H,1H3/b3-2+
InChIKeySLXUWWBCIYBIKU-NSCUHMNNSA-N
MW245.30 g/mol
LogP3.00
Rot. Bonds3

About methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate

methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate (PubChem CID 23390270) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate
PubChem CID23390270
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Namemethyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(-c2ccncc2)cs1
InChIInChI=1S/C13H11NO2S/c1-16-13(15)3-2-12-8-11(9-17-12)10-4-6-14-7-5-10/h2-9H,1H3/b3-2+
InChIKeySLXUWWBCIYBIKU-NSCUHMNNSA-N
XLogP3.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate (CID 23390270) is methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate is COC(=O)/C=C/c1cc(-c2ccncc2)cs1.
What is the InChIKey of methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate?
The InChIKey is SLXUWWBCIYBIKU-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-16-13(15)3-2-12-8-11(9-17-12)10-4-6-14-7-5-10/h2-9H,1H3/b3-2+.
What are the key properties of methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate?
methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate has a molecular weight of 245.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 23390270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).