2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid

C11H10O3S — CID 174463090

IUPAC2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2scc(CO)c2c1
InChIInChI=1S/C11H10O3S/c12-5-8-6-15-10-2-1-7(3-9(8)10)4-11(13)14/h1-3,6,12H,4-5H2,(H,13,14)
InChIKeyONHCHTRCJPGJMG-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.02
Rot. Bonds3

About 2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid

2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid (PubChem CID 174463090) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid
PubChem CID174463090
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2scc(CO)c2c1
InChIInChI=1S/C11H10O3S/c12-5-8-6-15-10-2-1-7(3-9(8)10)4-11(13)14/h1-3,6,12H,4-5H2,(H,13,14)
InChIKeyONHCHTRCJPGJMG-UHFFFAOYSA-N
XLogP2.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-hydroxy-1-benzothiophen-3-yl)acetic acid
CID 27808
(5-chloro-1-benzothiophen-3-yl)methanol
CID 2776136
(5-nitro-1-benzothiophen-3-yl)methanol
CID 11790454
ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate
CID 15816638
2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 174463087
2-(4,6-dihydroxy-1-benzothiophen-3-yl)acetic acid
CID 130274825
(6-fluoro-1-benzothiophen-3-yl)methanol
CID 71649882
3-(5-phenylmethoxy-1-benzothiophen-3-yl)propanoic acid
CID 19696816
N-[(3-methyl-1-benzothiophen-5-yl)methyl]acetamide
CID 20824651
(5-chloro-1-benzothiophen-3-yl)methylcarbamic acid
CID 23072664
2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid
CID 600423
2-(3,4-dihydroxyphenyl)acetic acid
CID 547

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid?
The IUPAC name of 2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid (CID 174463090) is 2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid?
The canonical SMILES for 2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid is O=C(O)Cc1ccc2scc(CO)c2c1.
What is the InChIKey of 2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid?
The InChIKey is ONHCHTRCJPGJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c12-5-8-6-15-10-2-1-7(3-9(8)10)4-11(13)14/h1-3,6,12H,4-5H2,(H,13,14).
What are the key properties of 2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid?
2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid has a molecular weight of 222.26 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid is sourced from PubChem (CID 174463090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).