2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid

C18H13ClO5S — CID 46865312

IUPAC2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C#Cc1ccc2c(c1)S(=O)(=O)CC2
InChIInChI=1S/C18H13ClO5S/c19-15-5-6-16(24-11-18(20)21)14(10-15)4-2-12-1-3-13-7-8-25(22,23)17(13)9-12/h1,3,5-6,9-10H,7-8,11H2,(H,20,21)
InChIKeyULVBQEKVYOXGIK-UHFFFAOYSA-N
MW376.82 g/mol
LogP2.53
Rot. Bonds3

About 2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid (PubChem CID 46865312) has the molecular formula C18H13ClO5S and a molecular weight of 376.82 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid
PubChem CID46865312
Molecular FormulaC18H13ClO5S
Molecular Weight376.82 g/mol
Exact Mass376.02
IUPAC Name2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C#Cc1ccc2c(c1)S(=O)(=O)CC2
InChIInChI=1S/C18H13ClO5S/c19-15-5-6-16(24-11-18(20)21)14(10-15)4-2-12-1-3-13-7-8-25(22,23)17(13)9-12/h1,3,5-6,9-10H,7-8,11H2,(H,20,21)
InChIKeyULVBQEKVYOXGIK-UHFFFAOYSA-N
XLogP2.53
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid (CID 46865312) is 2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C#Cc1ccc2c(c1)S(=O)(=O)CC2.
What is the InChIKey of 2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid?
The InChIKey is ULVBQEKVYOXGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO5S/c19-15-5-6-16(24-11-18(20)21)14(10-15)4-2-12-1-3-13-7-8-25(22,23)17(13)9-12/h1,3,5-6,9-10H,7-8,11H2,(H,20,21).
What are the key properties of 2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid has a molecular weight of 376.82 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46865312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).