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

C24H23N3O4S — CID 142577932

IUPAC5-O-cyclopropyl 3-O-(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC2CC2)C(c2csc3c(C#N)cccc23)C(C(=O)OCC2CC2)=C(N)N1
InChIInChI=1S/C24H23N3O4S/c1-12-18(24(29)31-15-7-8-15)19(17-11-32-21-14(9-25)3-2-4-16(17)21)20(22(26)27-12)23(28)30-10-13-5-6-13/h2-4,11,13,15,19,27H,5-8,10,26H2,1H3
InChIKeyYIPZMMSMNPTJBN-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.56
Rot. Bonds6

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

5-O-cyclopropyl 3-O-(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 142577932) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-O-cyclopropyl 3-O-(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-cyclopropyl 3-O-(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID142577932
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name5-O-cyclopropyl 3-O-(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC2CC2)C(c2csc3c(C#N)cccc23)C(C(=O)OCC2CC2)=C(N)N1
InChIInChI=1S/C24H23N3O4S/c1-12-18(24(29)31-15-7-8-15)19(17-11-32-21-14(9-25)3-2-4-16(17)21)20(22(26)27-12)23(28)30-10-13-5-6-13/h2-4,11,13,15,19,27H,5-8,10,26H2,1H3
InChIKeyYIPZMMSMNPTJBN-UHFFFAOYSA-N
XLogP3.56
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-O-cyclopropyl 3-O-(cyclopropylmethyl) 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

bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 142577895
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-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
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
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-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-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 142577907
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
5-O-ethyl 3-O-propyl 2-amino-4-(2-cyanophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70636448
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
dimethyl 4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-6-formyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 138593841
3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile
CID 175487478

Frequently Asked Questions

What is the IUPAC name of 5-O-cyclopropyl 3-O-(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is 5-O-cyclopropyl 3-O-(cyclopropylmethyl) 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-cyclopropyl 3-O-(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-cyclopropyl 3-O-(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC2CC2)C(c2csc3c(C#N)cccc23)C(C(=O)OCC2CC2)=C(N)N1.
What is the InChIKey of 5-O-cyclopropyl 3-O-(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YIPZMMSMNPTJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-12-18(24(29)31-15-7-8-15)19(17-11-32-21-14(9-25)3-2-4-16(17)21)20(22(26)27-12)23(28)30-10-13-5-6-13/h2-4,11,13,15,19,27H,5-8,10,26H2,1H3.
What are the key properties of 5-O-cyclopropyl 3-O-(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-cyclopropyl 3-O-(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 449.53 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-cyclopropyl 3-O-(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 142577932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).