3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid

C16H21NO3S — CID 106162278

IUPAC3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(CO)CCCNCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C16H21NO3S/c1-11(10-18)5-4-8-17-9-13-12-6-2-3-7-14(12)21-15(13)16(19)20/h2-3,6-7,11,17-18H,4-5,8-10H2,1H3,(H,19,20)
InChIKeyZIFKBLRDKNZRIB-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.10
Rot. Bonds8

About 3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid

3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 106162278) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID106162278
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(CO)CCCNCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C16H21NO3S/c1-11(10-18)5-4-8-17-9-13-12-6-2-3-7-14(12)21-15(13)16(19)20/h2-3,6-7,11,17-18H,4-5,8-10H2,1H3,(H,19,20)
InChIKeyZIFKBLRDKNZRIB-UHFFFAOYSA-N
XLogP3.10
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238205
3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238301
3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103256225
3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103266777
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-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238424
3-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 106238437
3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238071
4-fluoro-3-[[(3-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253882
3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107853921
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 104552490

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid (CID 106162278) is 3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid is CC(CO)CCCNCc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is ZIFKBLRDKNZRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11(10-18)5-4-8-17-9-13-12-6-2-3-7-14(12)21-15(13)16(19)20/h2-3,6-7,11,17-18H,4-5,8-10H2,1H3,(H,19,20).
What are the key properties of 3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 106162278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).