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

C21H21N3O4S — CID 154697835

IUPAC5-O-methyl 3-O-propan-2-yl 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)OC(C)C)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C21H21N3O4S/c1-10(2)28-21(26)17-16(15(20(25)27-4)11(3)24-19(17)23)14-9-29-18-12(8-22)6-5-7-13(14)18/h5-7,9-10,16,24H,23H2,1-4H3
InChIKeyLSUIFFPJVJILLT-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.03
Rot. Bonds4

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

5-O-methyl 3-O-propan-2-yl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 154697835) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 5-O-methyl 3-O-propan-2-yl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 3-O-propan-2-yl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID154697835
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name5-O-methyl 3-O-propan-2-yl 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)OC(C)C)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C21H21N3O4S/c1-10(2)28-21(26)17-16(15(20(25)27-4)11(3)24-19(17)23)14-9-29-18-12(8-22)6-5-7-13(14)18/h5-7,9-10,16,24H,23H2,1-4H3
InChIKeyLSUIFFPJVJILLT-UHFFFAOYSA-N
XLogP3.03
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-O-methyl 3-O-propan-2-yl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
3-O-[(2,2-difluorocyclopropyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 142577917
bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 142577895
5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid
CID 151987135
5-O-cyclopropyl 3-O-(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 142577932
cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 138593836
dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 138593841
4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 175487438
3-O-methyl 5-O-propan-2-yl (4S)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10340038
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 87931471
5-O-(1-cyanoethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923856
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfane
CID 157253502

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-propan-2-yl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-methyl 3-O-propan-2-yl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 154697835) is 5-O-methyl 3-O-propan-2-yl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 3-O-propan-2-yl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 3-O-propan-2-yl 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)OC(C)C)C1c1csc2c(C#N)cccc12.
What is the InChIKey of 5-O-methyl 3-O-propan-2-yl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LSUIFFPJVJILLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-10(2)28-21(26)17-16(15(20(25)27-4)11(3)24-19(17)23)14-9-29-18-12(8-22)6-5-7-13(14)18/h5-7,9-10,16,24H,23H2,1-4H3.
What are the key properties of 5-O-methyl 3-O-propan-2-yl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-methyl 3-O-propan-2-yl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 3-O-propan-2-yl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 154697835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).