(4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate

C17H13NO3S — CID 2819748

IUPAC(4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate
SMILESCOc1ccc(OC(=O)c2ccc(-c3ccccn3)s2)cc1
InChIInChI=1S/C17H13NO3S/c1-20-12-5-7-13(8-6-12)21-17(19)16-10-9-15(22-16)14-4-2-3-11-18-14/h2-11H,1H3
InChIKeyKOUIJZHIEBXIJO-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.04
Rot. Bonds4

About (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate

(4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate (PubChem CID 2819748) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate
PubChem CID2819748
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name(4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate
SMILESCOc1ccc(OC(=O)c2ccc(-c3ccccn3)s2)cc1
InChIInChI=1S/C17H13NO3S/c1-20-12-5-7-13(8-6-12)21-17(19)16-10-9-15(22-16)14-4-2-3-11-18-14/h2-11H,1H3
InChIKeyKOUIJZHIEBXIJO-UHFFFAOYSA-N
XLogP4.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-pyridin-4-yloxy-1-benzothiophene-2-carboxylate
CID 137647400
Pyridin-2-yl thiophene-2-carboxylate
CID 844432
Methyl 5-(2-pyridyl)thiophene-2-carboxylate
CID 2819962
(6-Methyl-3-pyridinyl) thiophene-2-carboxylate
CID 3360611
(2-Methyl-3-pyridinyl) thiophene-2-carboxylate
CID 16204316
(3,5-Dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate
CID 2819747
[4-(2-Cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate
CID 2826010
[4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl] thiophene-2-carboxylate
CID 5716742
1-[2-(2,5-Difluorophenoxy)-5-pyridin-4-ylthiophen-3-yl]ethanone
CID 12112789
1-[2-(4-Fluorophenoxy)-5-pyridin-4-ylthiophen-3-yl]ethanone
CID 17764616
1-[2-(2-Fluorophenoxy)-5-pyridin-4-ylthiophen-3-yl]ethanone
CID 18794761
1-[5-(4-Fluorobenzyloxy)thiophen-2-yl]-3-(4-methylpyridin-2-yl)propane-1,3-dione
CID 59121997

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate (CID 2819748) is (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate is COc1ccc(OC(=O)c2ccc(-c3ccccn3)s2)cc1.
What is the InChIKey of (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate?
The InChIKey is KOUIJZHIEBXIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-20-12-5-7-13(8-6-12)21-17(19)16-10-9-15(22-16)14-4-2-3-11-18-14/h2-11H,1H3.
What are the key properties of (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate?
(4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 2819748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).