3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid

C14H17NO5S — CID 107853921

IUPAC3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CNC(CO)(CO)CO
InChIInChI=1S/C14H17NO5S/c16-6-14(7-17,8-18)15-5-10-9-3-1-2-4-11(9)21-12(10)13(19)20/h1-4,15-18H,5-8H2,(H,19,20)
InChIKeyLESFQSGEDJFZCF-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.40
Rot. Bonds7

About 3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid

3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 107853921) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID107853921
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CNC(CO)(CO)CO
InChIInChI=1S/C14H17NO5S/c16-6-14(7-17,8-18)15-5-10-9-3-1-2-4-11(9)21-12(10)13(19)20/h1-4,15-18H,5-8H2,(H,19,20)
InChIKeyLESFQSGEDJFZCF-UHFFFAOYSA-N
XLogP0.40
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107866365
3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238071
3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230918
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-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145
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-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
3-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103237543
3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103250798
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238424

Frequently Asked Questions

What is the IUPAC name of 3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid (CID 107853921) is 3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1CNC(CO)(CO)CO.
What is the InChIKey of 3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is LESFQSGEDJFZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-6-14(7-17,8-18)15-5-10-9-3-1-2-4-11(9)21-12(10)13(19)20/h1-4,15-18H,5-8H2,(H,19,20).
What are the key properties of 3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.40, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 107853921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).