ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate

C20H17Cl2NO3S — CID 139369915

IUPACethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate
SMILESCCOC(=O)Cc1csc2cc(OC3CCc4nc(Cl)ccc43)cc(Cl)c12
InChIInChI=1S/C20H17Cl2NO3S/c1-2-25-19(24)7-11-10-27-17-9-12(8-14(21)20(11)17)26-16-5-4-15-13(16)3-6-18(22)23-15/h3,6,8-10,16H,2,4-5,7H2,1H3
InChIKeyAOPHGTVNYQJPRT-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.78
Rot. Bonds5

About ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate

ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate (PubChem CID 139369915) has the molecular formula C20H17Cl2NO3S and a molecular weight of 422.33 g/mol. Its IUPAC name is ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate
PubChem CID139369915
Molecular FormulaC20H17Cl2NO3S
Molecular Weight422.33 g/mol
Exact Mass421.03
IUPAC Nameethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate
SMILESCCOC(=O)Cc1csc2cc(OC3CCc4nc(Cl)ccc43)cc(Cl)c12
InChIInChI=1S/C20H17Cl2NO3S/c1-2-25-19(24)7-11-10-27-17-9-12(8-14(21)20(11)17)26-16-5-4-15-13(16)3-6-18(22)23-15/h3,6,8-10,16H,2,4-5,7H2,1H3
InChIKeyAOPHGTVNYQJPRT-UHFFFAOYSA-N
XLogP5.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate with MolForge

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Related Compounds

2-[4-chloro-6-[[(5S)-2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
CID 139386579
2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
CID 139369879
ethyl 2-[4-chloro-6-(2,3-dihydrofuro[2,3-b]pyridin-3-yloxy)-1-benzothiophen-3-yl]acetate
CID 139369808
ethyl 2-[4,7-dichloro-6-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate
CID 160972320
ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate
CID 158663223
2-[4-chloro-6-(2,3-dihydrofuro[2,3-b]pyridin-3-yloxy)-1-benzothiophen-3-yl]acetic acid
CID 139369885
ethyl 2-(4-fluoro-1-benzothiophen-3-yl)acetate
CID 86137864
ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate
CID 118667040
ethyl 2-[2-[(6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]acetate
CID 170559577
ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate
CID 170559394
ethyl 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 80574224
ethyl 2-(6-amino-3-chloro-2-pyridinyl)acetate
CID 58972926

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate (CID 139369915) is ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate is CCOC(=O)Cc1csc2cc(OC3CCc4nc(Cl)ccc43)cc(Cl)c12.
What is the InChIKey of ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is AOPHGTVNYQJPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3S/c1-2-25-19(24)7-11-10-27-17-9-12(8-14(21)20(11)17)26-16-5-4-15-13(16)3-6-18(22)23-15/h3,6,8-10,16H,2,4-5,7H2,1H3.
What are the key properties of ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate?
ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 422.33 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 139369915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).