methyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate

C23H20N2O5S2 — CID 4221905

IUPACmethyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(SCC(=O)c2cccs2)=C(C#N)C1c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H20N2O5S2/c1-13-20(23(27)28-2)21(14-5-6-17-18(10-14)30-8-7-29-17)15(11-24)22(25-13)32-12-16(26)19-4-3-9-31-19/h3-6,9-10,21,25H,7-8,12H2,1-2H3
InChIKeyHRDBFRYGTNZMQZ-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.00
Rot. Bonds6

About methyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate

methyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 4221905) has the molecular formula C23H20N2O5S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is methyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
PubChem CID4221905
Molecular FormulaC23H20N2O5S2
Molecular Weight468.56 g/mol
Exact Mass468.08
IUPAC Namemethyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(SCC(=O)c2cccs2)=C(C#N)C1c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H20N2O5S2/c1-13-20(23(27)28-2)21(14-5-6-17-18(10-14)30-8-7-29-17)15(11-24)22(25-13)32-12-16(26)19-4-3-9-31-19/h3-6,9-10,21,25H,7-8,12H2,1-2H3
InChIKeyHRDBFRYGTNZMQZ-UHFFFAOYSA-N
XLogP4.00
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate (CID 4221905) is methyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(SCC(=O)c2cccs2)=C(C#N)C1c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is HRDBFRYGTNZMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S2/c1-13-20(23(27)28-2)21(14-5-6-17-18(10-14)30-8-7-29-17)15(11-24)22(25-13)32-12-16(26)19-4-3-9-31-19/h3-6,9-10,21,25H,7-8,12H2,1-2H3.
What are the key properties of methyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
methyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 4221905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).