1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid

C16H15NO3S — CID 79214734

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(=O)n1CC1CSc2ccccc21
InChIInChI=1S/C16H15NO3S/c1-10-6-7-13(16(19)20)15(18)17(10)8-11-9-21-14-5-3-2-4-12(11)14/h2-7,11H,8-9H2,1H3,(H,19,20)
InChIKeyDUASYZJMTHYUET-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.74
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 79214734) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID79214734
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(=O)n1CC1CSc2ccccc21
InChIInChI=1S/C16H15NO3S/c1-10-6-7-13(16(19)20)15(18)17(10)8-11-9-21-14-5-3-2-4-12(11)14/h2-7,11H,8-9H2,1H3,(H,19,20)
InChIKeyDUASYZJMTHYUET-UHFFFAOYSA-N
XLogP2.74
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 79219227
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 79318724
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
CID 79221343
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 79349643
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylpiperazine-2,3-dione
CID 79348509
2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 79221425
2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid
CID 79205566
(3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
CID 79221764
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbenzimidazole
CID 79343416
3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid
CID 79215688
1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]propan-2-one
CID 79538840
ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate
CID 79214896

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid (CID 79214734) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(=O)n1CC1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is DUASYZJMTHYUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10-6-7-13(16(19)20)15(18)17(10)8-11-9-21-14-5-3-2-4-12(11)14/h2-7,11H,8-9H2,1H3,(H,19,20).
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid?
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 79214734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).