5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid

C18H15N3O3S — CID 151987135

IUPAC5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC(=O)C1=C(C)NC(N)=C(C(=O)O)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C18H15N3O3S/c1-8-13(9(2)22)14(15(18(23)24)17(20)21-8)12-7-25-16-10(6-19)4-3-5-11(12)16/h3-5,7,14,21H,20H2,1-2H3,(H,23,24)
InChIKeyUDWYNKPFTUBUGW-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.58
Rot. Bonds3

About 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid

5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 151987135) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID151987135
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC(=O)C1=C(C)NC(N)=C(C(=O)O)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C18H15N3O3S/c1-8-13(9(2)22)14(15(18(23)24)17(20)21-8)12-7-25-16-10(6-19)4-3-5-11(12)16/h3-5,7,14,21H,20H2,1-2H3,(H,23,24)
InChIKeyUDWYNKPFTUBUGW-UHFFFAOYSA-N
XLogP2.58
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid (CID 151987135) is 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid is CC(=O)C1=C(C)NC(N)=C(C(=O)O)C1c1csc2c(C#N)cccc12.
What is the InChIKey of 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is UDWYNKPFTUBUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-8-13(9(2)22)14(15(18(23)24)17(20)21-8)12-7-25-16-10(6-19)4-3-5-11(12)16/h3-5,7,14,21H,20H2,1-2H3,(H,23,24).
What are the key properties of 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid?
5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 151987135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).