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

C20H14O4S2 — CID 71230608

IUPAC2-[2-[3-(carboxymethyl)-1-benzothiophen-2-yl]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2sc3ccccc3c2CC(=O)O)sc2ccccc12
InChIInChI=1S/C20H14O4S2/c21-17(22)9-13-11-5-1-3-7-15(11)25-19(13)20-14(10-18(23)24)12-6-2-4-8-16(12)26-20/h1-8H,9-10H2,(H,21,22)(H,23,24)
InChIKeyKWLPPKUNAAEAIY-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.04
Rot. Bonds5

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

2-[2-[3-(carboxymethyl)-1-benzothiophen-2-yl]-1-benzothiophen-3-yl]acetic acid (PubChem CID 71230608) has the molecular formula C20H14O4S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[2-[3-(carboxymethyl)-1-benzothiophen-2-yl]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(carboxymethyl)-1-benzothiophen-2-yl]-1-benzothiophen-3-yl]acetic acid
PubChem CID71230608
Molecular FormulaC20H14O4S2
Molecular Weight382.46 g/mol
Exact Mass382.03
IUPAC Name2-[2-[3-(carboxymethyl)-1-benzothiophen-2-yl]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2sc3ccccc3c2CC(=O)O)sc2ccccc12
InChIInChI=1S/C20H14O4S2/c21-17(22)9-13-11-5-1-3-7-15(11)25-19(13)20-14(10-18(23)24)12-6-2-4-8-16(12)26-20/h1-8H,9-10H2,(H,21,22)(H,23,24)
InChIKeyKWLPPKUNAAEAIY-UHFFFAOYSA-N
XLogP5.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(carboxymethyl)-1-benzothiophen-2-yl]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[2-[3-(carboxymethyl)-1-benzothiophen-2-yl]-1-benzothiophen-3-yl]acetic acid (CID 71230608) is 2-[2-[3-(carboxymethyl)-1-benzothiophen-2-yl]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(carboxymethyl)-1-benzothiophen-2-yl]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(carboxymethyl)-1-benzothiophen-2-yl]-1-benzothiophen-3-yl]acetic acid is O=C(O)Cc1c(-c2sc3ccccc3c2CC(=O)O)sc2ccccc12.
What is the InChIKey of 2-[2-[3-(carboxymethyl)-1-benzothiophen-2-yl]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is KWLPPKUNAAEAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4S2/c21-17(22)9-13-11-5-1-3-7-15(11)25-19(13)20-14(10-18(23)24)12-6-2-4-8-16(12)26-20/h1-8H,9-10H2,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[3-(carboxymethyl)-1-benzothiophen-2-yl]-1-benzothiophen-3-yl]acetic acid?
2-[2-[3-(carboxymethyl)-1-benzothiophen-2-yl]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 382.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(carboxymethyl)-1-benzothiophen-2-yl]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 71230608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).