3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid

C22H17NO3S — CID 67186082

IUPAC3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESCc1c(Cc2cc3cccc(-c4cccc(C(=O)O)c4)c3s2)cc[nH]c1=O
InChIInChI=1S/C22H17NO3S/c1-13-14(8-9-23-21(13)24)11-18-12-16-5-3-7-19(20(16)27-18)15-4-2-6-17(10-15)22(25)26/h2-10,12H,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyYZBLHBZKODJSTL-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.85
Rot. Bonds4

About 3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid

3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid (PubChem CID 67186082) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid
PubChem CID67186082
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESCc1c(Cc2cc3cccc(-c4cccc(C(=O)O)c4)c3s2)cc[nH]c1=O
InChIInChI=1S/C22H17NO3S/c1-13-14(8-9-23-21(13)24)11-18-12-16-5-3-7-19(20(16)27-18)15-4-2-6-17(10-15)22(25)26/h2-10,12H,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyYZBLHBZKODJSTL-UHFFFAOYSA-N
XLogP4.85
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid?
The IUPAC name of 3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid (CID 67186082) is 3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid?
The canonical SMILES for 3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid is Cc1c(Cc2cc3cccc(-c4cccc(C(=O)O)c4)c3s2)cc[nH]c1=O.
What is the InChIKey of 3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid?
The InChIKey is YZBLHBZKODJSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-13-14(8-9-23-21(13)24)11-18-12-16-5-3-7-19(20(16)27-18)15-4-2-6-17(10-15)22(25)26/h2-10,12H,11H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid?
3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-methyl-2-oxo-1H-pyridin-4-yl)methyl]-1-benzothiophen-7-yl]benzoic acid is sourced from PubChem (CID 67186082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).