2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid

C23H21NO6S — CID 138593783

IUPAC2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCOC(=O)c1cccc2c(C3C(C(=O)O)=C(C4CC4)NC(C4CC4)=C3C(=O)O)csc12
InChIInChI=1S/C23H21NO6S/c1-30-23(29)13-4-2-3-12-14(9-31-20(12)13)15-16(21(25)26)18(10-5-6-10)24-19(11-7-8-11)17(15)22(27)28/h2-4,9-11,15,24H,5-8H2,1H3,(H,25,26)(H,27,28)
InChIKeyWQXYZPMEJXUELF-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.87
Rot. Bonds6

About 2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid

2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 138593783) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID138593783
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Name2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCOC(=O)c1cccc2c(C3C(C(=O)O)=C(C4CC4)NC(C4CC4)=C3C(=O)O)csc12
InChIInChI=1S/C23H21NO6S/c1-30-23(29)13-4-2-3-12-14(9-31-20(12)13)15-16(21(25)26)18(10-5-6-10)24-19(11-7-8-11)17(15)22(27)28/h2-4,9-11,15,24H,5-8H2,1H3,(H,25,26)(H,27,28)
InChIKeyWQXYZPMEJXUELF-UHFFFAOYSA-N
XLogP3.87
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 138593783) is 2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid is COC(=O)c1cccc2c(C3C(C(=O)O)=C(C4CC4)NC(C4CC4)=C3C(=O)O)csc12.
What is the InChIKey of 2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is WQXYZPMEJXUELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S/c1-30-23(29)13-4-2-3-12-14(9-31-20(12)13)15-16(21(25)26)18(10-5-6-10)24-19(11-7-8-11)17(15)22(27)28/h2-4,9-11,15,24H,5-8H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 439.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 138593783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).