cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate

C22H21N3O3S — CID 142577907

IUPACcyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(N)=C(C(=O)OCC2CC2)C1c1csc2cc(C#N)ccc12
InChIInChI=1S/C22H21N3O3S/c1-11-18(12(2)26)19(16-10-29-17-7-14(8-23)5-6-15(16)17)20(21(24)25-11)22(27)28-9-13-3-4-13/h5-7,10,13,19,25H,3-4,9,24H2,1-2H3
InChIKeyCXGAVTBYXZVKDC-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.45
Rot. Bonds5

About cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate

cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 142577907) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID142577907
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Namecyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(N)=C(C(=O)OCC2CC2)C1c1csc2cc(C#N)ccc12
InChIInChI=1S/C22H21N3O3S/c1-11-18(12(2)26)19(16-10-29-17-7-14(8-23)5-6-15(16)17)20(21(24)25-11)22(27)28-9-13-3-4-13/h5-7,10,13,19,25H,3-4,9,24H2,1-2H3
InChIKeyCXGAVTBYXZVKDC-UHFFFAOYSA-N
XLogP3.45
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 142577907) is cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate is CC(=O)C1=C(C)NC(N)=C(C(=O)OCC2CC2)C1c1csc2cc(C#N)ccc12.
What is the InChIKey of cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is CXGAVTBYXZVKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-11-18(12(2)26)19(16-10-29-17-7-14(8-23)5-6-15(16)17)20(21(24)25-11)22(27)28-9-13-3-4-13/h5-7,10,13,19,25H,3-4,9,24H2,1-2H3.
What are the key properties of cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 142577907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).