dimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate

C18H21NO4S — CID 799562

IUPACdimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate
SMILESCCc1ccc(C2C(C(=O)OC)=CN(C3CC3)C=C2C(=O)OC)s1
InChIInChI=1S/C18H21NO4S/c1-4-12-7-8-15(24-12)16-13(17(20)22-2)9-19(11-5-6-11)10-14(16)18(21)23-3/h7-11,16H,4-6H2,1-3H3
InChIKeyVJWRRMRWDXGURU-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.99
Rot. Bonds5

About dimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 799562) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is dimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate
PubChem CID799562
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namedimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate
SMILESCCc1ccc(C2C(C(=O)OC)=CN(C3CC3)C=C2C(=O)OC)s1
InChIInChI=1S/C18H21NO4S/c1-4-12-7-8-15(24-12)16-13(17(20)22-2)9-19(11-5-6-11)10-14(16)18(21)23-3/h7-11,16H,4-6H2,1-3H3
InChIKeyVJWRRMRWDXGURU-UHFFFAOYSA-N
XLogP2.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.99
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-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate (CID 799562) is dimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate is CCc1ccc(C2C(C(=O)OC)=CN(C3CC3)C=C2C(=O)OC)s1.
What is the InChIKey of dimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is VJWRRMRWDXGURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-4-12-7-8-15(24-12)16-13(17(20)22-2)9-19(11-5-6-11)10-14(16)18(21)23-3/h7-11,16H,4-6H2,1-3H3.
What are the key properties of dimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-cyclopropyl-4-(5-ethylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 799562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).