methyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate

C14H13NO3S — CID 141361005

IUPACmethyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cccc(-c2ccsc2)n1
InChIInChI=1S/C14H13NO3S/c1-9(14(17)18-2)13(16)12-5-3-4-11(15-12)10-6-7-19-8-10/h3-8,13,16H,1H2,2H3
InChIKeyDVJQSPWSJBCTPS-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.57
Rot. Bonds4

About methyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate

methyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate (PubChem CID 141361005) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate
PubChem CID141361005
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Namemethyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cccc(-c2ccsc2)n1
InChIInChI=1S/C14H13NO3S/c1-9(14(17)18-2)13(16)12-5-3-4-11(15-12)10-6-7-19-8-10/h3-8,13,16H,1H2,2H3
InChIKeyDVJQSPWSJBCTPS-UHFFFAOYSA-N
XLogP2.57
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate (CID 141361005) is methyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1cccc(-c2ccsc2)n1.
What is the InChIKey of methyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate?
The InChIKey is DVJQSPWSJBCTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-9(14(17)18-2)13(16)12-5-3-4-11(15-12)10-6-7-19-8-10/h3-8,13,16H,1H2,2H3.
What are the key properties of methyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate?
methyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate has a molecular weight of 275.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy-(6-thiophen-3-yl-2-pyridinyl)methyl]prop-2-enoate is sourced from PubChem (CID 141361005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).