ethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate

C20H21NO3S — CID 118667000

IUPACethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate
SMILESCCOC(=O)Cc1csc2cc(OCc3ccc(C)nc3C)ccc12
InChIInChI=1S/C20H21NO3S/c1-4-23-20(22)9-16-12-25-19-10-17(7-8-18(16)19)24-11-15-6-5-13(2)21-14(15)3/h5-8,10,12H,4,9,11H2,1-3H3
InChIKeyCSXZXZPQDUWZMP-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.60
Rot. Bonds6

About ethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate

ethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 118667000) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is ethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate
PubChem CID118667000
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Nameethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate
SMILESCCOC(=O)Cc1csc2cc(OCc3ccc(C)nc3C)ccc12
InChIInChI=1S/C20H21NO3S/c1-4-23-20(22)9-16-12-25-19-10-17(7-8-18(16)19)24-11-15-6-5-13(2)21-14(15)3/h5-8,10,12H,4,9,11H2,1-3H3
InChIKeyCSXZXZPQDUWZMP-UHFFFAOYSA-N
XLogP4.60
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate (CID 118667000) is ethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate is CCOC(=O)Cc1csc2cc(OCc3ccc(C)nc3C)ccc12.
What is the InChIKey of ethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is CSXZXZPQDUWZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-4-23-20(22)9-16-12-25-19-10-17(7-8-18(16)19)24-11-15-6-5-13(2)21-14(15)3/h5-8,10,12H,4,9,11H2,1-3H3.
What are the key properties of ethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate?
ethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 355.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 118667000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).