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

C25H25N3O4S — CID 142577895

IUPACbis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCC2CC2)C(c2csc3c(C#N)cccc23)C(C(=O)OCC2CC2)=C(N)N1
InChIInChI=1S/C25H25N3O4S/c1-13-19(24(29)31-10-14-5-6-14)20(18-12-33-22-16(9-26)3-2-4-17(18)22)21(23(27)28-13)25(30)32-11-15-7-8-15/h2-4,12,14-15,20,28H,5-8,10-11,27H2,1H3
InChIKeyNVTMIXILDBPKKO-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.81
Rot. Bonds7

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

bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 142577895) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID142577895
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Namebis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCC2CC2)C(c2csc3c(C#N)cccc23)C(C(=O)OCC2CC2)=C(N)N1
InChIInChI=1S/C25H25N3O4S/c1-13-19(24(29)31-10-14-5-6-14)20(18-12-33-22-16(9-26)3-2-4-17(18)22)21(23(27)28-13)25(30)32-11-15-7-8-15/h2-4,12,14-15,20,28H,5-8,10-11,27H2,1H3
InChIKeyNVTMIXILDBPKKO-UHFFFAOYSA-N
XLogP3.81
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 142577895) is bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCC2CC2)C(c2csc3c(C#N)cccc23)C(C(=O)OCC2CC2)=C(N)N1.
What is the InChIKey of bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NVTMIXILDBPKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-13-19(24(29)31-10-14-5-6-14)20(18-12-33-22-16(9-26)3-2-4-17(18)22)21(23(27)28-13)25(30)32-11-15-7-8-15/h2-4,12,14-15,20,28H,5-8,10-11,27H2,1H3.
What are the key properties of bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 463.56 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 142577895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).