3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid

C16H15NO3S — CID 103249284

IUPAC3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc(CNCc2c(C(=O)O)sc3ccccc23)o1
InChIInChI=1S/C16H15NO3S/c1-10-6-7-11(20-10)8-17-9-13-12-4-2-3-5-14(12)21-15(13)16(18)19/h2-7,17H,8-9H2,1H3,(H,18,19)
InChIKeyJCZRATMVFINQTC-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.79
Rot. Bonds5

About 3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid

3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 103249284) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID103249284
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc(CNCc2c(C(=O)O)sc3ccccc23)o1
InChIInChI=1S/C16H15NO3S/c1-10-6-7-11(20-10)8-17-9-13-12-4-2-3-5-14(12)21-15(13)16(18)19/h2-7,17H,8-9H2,1H3,(H,18,19)
InChIKeyJCZRATMVFINQTC-UHFFFAOYSA-N
XLogP3.79
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103259633
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-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103250798
3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238205
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238424
3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103261842
3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103256225
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717
3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238071
3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238301

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid (CID 103249284) is 3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid is Cc1ccc(CNCc2c(C(=O)O)sc3ccccc23)o1.
What is the InChIKey of 3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is JCZRATMVFINQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10-6-7-11(20-10)8-17-9-13-12-4-2-3-5-14(12)21-15(13)16(18)19/h2-7,17H,8-9H2,1H3,(H,18,19).
What are the key properties of 3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103249284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).