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

C20H20ClNO3S — CID 118667040

IUPACethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate
SMILESCCOC(=O)Cc1csc2cc(OCc3c(Cl)cc(C)nc3C)ccc12
InChIInChI=1S/C20H20ClNO3S/c1-4-24-20(23)8-14-11-26-19-9-15(5-6-16(14)19)25-10-17-13(3)22-12(2)7-18(17)21/h5-7,9,11H,4,8,10H2,1-3H3
InChIKeyUFFRJGSLUGWYPI-UHFFFAOYSA-N
MW389.90 g/mol
LogP5.25
Rot. Bonds6

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

ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 118667040) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate
PubChem CID118667040
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Nameethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate
SMILESCCOC(=O)Cc1csc2cc(OCc3c(Cl)cc(C)nc3C)ccc12
InChIInChI=1S/C20H20ClNO3S/c1-4-24-20(23)8-14-11-26-19-9-15(5-6-16(14)19)25-10-17-13(3)22-12(2)7-18(17)21/h5-7,9,11H,4,8,10H2,1-3H3
InChIKeyUFFRJGSLUGWYPI-UHFFFAOYSA-N
XLogP5.25
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate (CID 118667040) is ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate is CCOC(=O)Cc1csc2cc(OCc3c(Cl)cc(C)nc3C)ccc12.
What is the InChIKey of ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is UFFRJGSLUGWYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-4-24-20(23)8-14-11-26-19-9-15(5-6-16(14)19)25-10-17-13(3)22-12(2)7-18(17)21/h5-7,9,11H,4,8,10H2,1-3H3.
What are the key properties of ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate?
ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 389.90 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 118667040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).