2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid

C18H16ClNO3S — CID 71677821

IUPAC2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESCc1ccc(COc2cc(Cl)c3c(CC(=O)O)csc3c2)c(C)n1
InChIInChI=1S/C18H16ClNO3S/c1-10-3-4-12(11(2)20-10)8-23-14-6-15(19)18-13(5-17(21)22)9-24-16(18)7-14/h3-4,6-7,9H,5,8H2,1-2H3,(H,21,22)
InChIKeyARRIZGIJXJGZRJ-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.77
Rot. Bonds5

About 2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid

2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 71677821) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID71677821
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESCc1ccc(COc2cc(Cl)c3c(CC(=O)O)csc3c2)c(C)n1
InChIInChI=1S/C18H16ClNO3S/c1-10-3-4-12(11(2)20-10)8-23-14-6-15(19)18-13(5-17(21)22)9-24-16(18)7-14/h3-4,6-7,9H,5,8H2,1-2H3,(H,21,22)
InChIKeyARRIZGIJXJGZRJ-UHFFFAOYSA-N
XLogP4.77
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid (CID 71677821) is 2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid is Cc1ccc(COc2cc(Cl)c3c(CC(=O)O)csc3c2)c(C)n1.
What is the InChIKey of 2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is ARRIZGIJXJGZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-10-3-4-12(11(2)20-10)8-23-14-6-15(19)18-13(5-17(21)22)9-24-16(18)7-14/h3-4,6-7,9H,5,8H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid?
2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 361.85 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 71677821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).