dimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate

C16H17NO4S — CID 535408

IUPACdimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccsc1
InChIInChI=1S/C16H17NO4S/c1-20-15(18)12-7-17(11-3-4-11)8-13(16(19)21-2)14(12)10-5-6-22-9-10/h5-9,11,14H,3-4H2,1-2H3
InChIKeyOFWKPTZQUNBDQT-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.42
Rot. Bonds4

About dimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate

dimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate (PubChem CID 535408) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is dimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate
PubChem CID535408
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namedimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccsc1
InChIInChI=1S/C16H17NO4S/c1-20-15(18)12-7-17(11-3-4-11)8-13(16(19)21-2)14(12)10-5-6-22-9-10/h5-9,11,14H,3-4H2,1-2H3
InChIKeyOFWKPTZQUNBDQT-UHFFFAOYSA-N
XLogP2.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate (CID 535408) is dimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccsc1.
What is the InChIKey of dimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is OFWKPTZQUNBDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-20-15(18)12-7-17(11-3-4-11)8-13(16(19)21-2)14(12)10-5-6-22-9-10/h5-9,11,14H,3-4H2,1-2H3.
What are the key properties of dimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 319.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-cyclopropyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 535408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).