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

C22H19F2N3O4S — CID 142577917

IUPAC3-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
SMILESCOC(=O)C1=C(C)NC(N)=C(C(=O)OCC2CC2(F)F)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C22H19F2N3O4S/c1-10-15(20(28)30-2)16(14-9-32-18-11(7-25)4-3-5-13(14)18)17(19(26)27-10)21(29)31-8-12-6-22(12,23)24/h3-5,9,12,16,27H,6,8,26H2,1-2H3
InChIKeyIINAVIFZOMFVSZ-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.28
Rot. Bonds5

About 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

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 (PubChem CID 142577917) has the molecular formula C22H19F2N3O4S and a molecular weight of 459.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID142577917
Molecular FormulaC22H19F2N3O4S
Molecular Weight459.47 g/mol
Exact Mass459.11
IUPAC Name3-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
SMILESCOC(=O)C1=C(C)NC(N)=C(C(=O)OCC2CC2(F)F)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C22H19F2N3O4S/c1-10-15(20(28)30-2)16(14-9-32-18-11(7-25)4-3-5-13(14)18)17(19(26)27-10)21(29)31-8-12-6-22(12,23)24/h3-5,9,12,16,27H,6,8,26H2,1-2H3
InChIKeyIINAVIFZOMFVSZ-UHFFFAOYSA-N
XLogP3.28
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 142577895
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
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
5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid
CID 151987135
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
3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile
CID 175487415
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
1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid
CID 155094832
3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 155094842
5-O-ethyl 3-O-propyl 2-amino-4-(2-cyanophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70636448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)NC(N)=C(C(=O)OCC2CC2(F)F)C1c1csc2c(C#N)cccc12.
What is the InChIKey of 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?
The InChIKey is IINAVIFZOMFVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S/c1-10-15(20(28)30-2)16(14-9-32-18-11(7-25)4-3-5-13(14)18)17(19(26)27-10)21(29)31-8-12-6-22(12,23)24/h3-5,9,12,16,27H,6,8,26H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 459.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142577917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).