3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid

C15H15N3O2S — CID 103261842

IUPAC3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCn1ccc(CNCc2c(C(=O)O)sc3ccccc23)n1
InChIInChI=1S/C15H15N3O2S/c1-18-7-6-10(17-18)8-16-9-12-11-4-2-3-5-13(11)21-14(12)15(19)20/h2-7,16H,8-9H2,1H3,(H,19,20)
InChIKeyKLDAIJYHMGGWLL-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.62
Rot. Bonds5

About 3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid

3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 103261842) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID103261842
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCn1ccc(CNCc2c(C(=O)O)sc3ccccc23)n1
InChIInChI=1S/C15H15N3O2S/c1-18-7-6-10(17-18)8-16-9-12-11-4-2-3-5-13(11)21-14(12)15(19)20/h2-7,16H,8-9H2,1H3,(H,19,20)
InChIKeyKLDAIJYHMGGWLL-UHFFFAOYSA-N
XLogP2.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 19330972
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238424
3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145
3-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103237543
3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103266777
3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103259633
3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103249284
3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238205
3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103256225
3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103250798
3-amino-N-[2-(1-methylpyrazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 106106547
3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238301

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid (CID 103261842) is 3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid is Cn1ccc(CNCc2c(C(=O)O)sc3ccccc23)n1.
What is the InChIKey of 3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is KLDAIJYHMGGWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-18-7-6-10(17-18)8-16-9-12-11-4-2-3-5-13(11)21-14(12)15(19)20/h2-7,16H,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103261842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).