3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H25N3O4S — CID 142577958

IUPAC3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(N)=C(C(=O)OCC(C)(C)C)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C23H25N3O4S/c1-12-16(21(27)29-5)17(15-10-31-19-13(9-24)7-6-8-14(15)19)18(20(25)26-12)22(28)30-11-23(2,3)4/h6-8,10,17,26H,11,25H2,1-5H3
InChIKeySOKMABSUWDVPTP-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.67
Rot. Bonds4

About 3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 142577958) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID142577958
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(N)=C(C(=O)OCC(C)(C)C)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C23H25N3O4S/c1-12-16(21(27)29-5)17(15-10-31-19-13(9-24)7-6-8-14(15)19)18(20(25)26-12)22(28)30-11-23(2,3)4/h6-8,10,17,26H,11,25H2,1-5H3
InChIKeySOKMABSUWDVPTP-UHFFFAOYSA-N
XLogP3.67
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 142577958) is 3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(N)=C(C(=O)OCC(C)(C)C)C1c1csc2c(C#N)cccc12.
What is the InChIKey of 3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SOKMABSUWDVPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-12-16(21(27)29-5)17(15-10-31-19-13(9-24)7-6-8-14(15)19)18(20(25)26-12)22(28)30-11-23(2,3)4/h6-8,10,17,26H,11,25H2,1-5H3.
What are the key properties of 3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 439.54 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 142577958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).