2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid

C19H15N3O2SSe — CID 144634503

IUPAC2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(N3CCc4sccc4C3)c(C#N)c2)[se]c1C(=O)O
InChIInChI=1S/C19H15N3O2SSe/c1-11-17(19(23)24)26-18(21-11)12-2-3-15(14(8-12)9-20)22-6-4-16-13(10-22)5-7-25-16/h2-3,5,7-8H,4,6,10H2,1H3,(H,23,24)
InChIKeyDDXMMUJSYYKEDK-UHFFFAOYSA-N
MW428.38 g/mol
LogP3.31
Rot. Bonds3

About 2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid

2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid (PubChem CID 144634503) has the molecular formula C19H15N3O2SSe and a molecular weight of 428.38 g/mol. Its IUPAC name is 2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
PubChem CID144634503
Molecular FormulaC19H15N3O2SSe
Molecular Weight428.38 g/mol
Exact Mass429.01
IUPAC Name2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(N3CCc4sccc4C3)c(C#N)c2)[se]c1C(=O)O
InChIInChI=1S/C19H15N3O2SSe/c1-11-17(19(23)24)26-18(21-11)12-2-3-15(14(8-12)9-20)22-6-4-16-13(10-22)5-7-25-16/h2-3,5,7-8H,4,6,10H2,1H3,(H,23,24)
InChIKeyDDXMMUJSYYKEDK-UHFFFAOYSA-N
XLogP3.31
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
CID 73387519
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-methylbenzonitrile
CID 114016751
5-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile
CID 113238331
5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile
CID 114063518
3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
CID 82800897
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,6-dimethylpyridine-3-carbothioamide
CID 81060692
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60711063
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
CID 28604312
5-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 155800186
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-thiazol-5-yl]ethanone
CID 62757260
methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
CID 82790741
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyridine-4-carboxylate
CID 113220688

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid (CID 144634503) is 2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid is Cc1nc(-c2ccc(N3CCc4sccc4C3)c(C#N)c2)[se]c1C(=O)O.
What is the InChIKey of 2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The InChIKey is DDXMMUJSYYKEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2SSe/c1-11-17(19(23)24)26-18(21-11)12-2-3-15(14(8-12)9-20)22-6-4-16-13(10-22)5-7-25-16/h2-3,5,7-8H,4,6,10H2,1H3,(H,23,24).
What are the key properties of 2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid has a molecular weight of 428.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid is sourced from PubChem (CID 144634503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).