2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C21H23NO4S — CID 138593761

IUPAC2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2ccccc12
InChIInChI=1S/C21H23NO4S/c1-12-18(14(3)23)20(16-11-27-17-8-6-5-7-15(16)17)19(13(2)22-12)21(24)26-10-9-25-4/h5-8,11,20,22H,9-10H2,1-4H3
InChIKeyPIFYQPKPAOPALX-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.91
Rot. Bonds6

About 2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593761) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593761
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2ccccc12
InChIInChI=1S/C21H23NO4S/c1-12-18(14(3)23)20(16-11-27-17-8-6-5-7-15(16)17)19(13(2)22-12)21(24)26-10-9-25-4/h5-8,11,20,22H,9-10H2,1-4H3
InChIKeyPIFYQPKPAOPALX-UHFFFAOYSA-N
XLogP3.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 138593761) is 2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is COCCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2ccccc12.
What is the InChIKey of 2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is PIFYQPKPAOPALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-12-18(14(3)23)20(16-11-27-17-8-6-5-7-15(16)17)19(13(2)22-12)21(24)26-10-9-25-4/h5-8,11,20,22H,9-10H2,1-4H3.
What are the key properties of 2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).