dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate

C22H18N2O5S — CID 138593841

IUPACdimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C=O)NC(C2CC2)=C(C(=O)OC)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C22H18N2O5S/c1-28-21(26)17-15(9-25)24-19(11-6-7-11)18(22(27)29-2)16(17)14-10-30-20-12(8-23)4-3-5-13(14)20/h3-5,9-11,16,24H,6-7H2,1-2H3
InChIKeyRSCVJHOGRGBHRR-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.92
Rot. Bonds5

About dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 138593841) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID138593841
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Namedimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C=O)NC(C2CC2)=C(C(=O)OC)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C22H18N2O5S/c1-28-21(26)17-15(9-25)24-19(11-6-7-11)18(22(27)29-2)16(17)14-10-30-20-12(8-23)4-3-5-13(14)20/h3-5,9-11,16,24H,6-7H2,1-2H3
InChIKeyRSCVJHOGRGBHRR-UHFFFAOYSA-N
XLogP2.92
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 138593841) is dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C=O)NC(C2CC2)=C(C(=O)OC)C1c1csc2c(C#N)cccc12.
What is the InChIKey of dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RSCVJHOGRGBHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-28-21(26)17-15(9-25)24-19(11-6-7-11)18(22(27)29-2)16(17)14-10-30-20-12(8-23)4-3-5-13(14)20/h3-5,9-11,16,24H,6-7H2,1-2H3.
What are the key properties of dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 422.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 138593841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).