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

C21H19Cl2NO3S — CID 160972320

IUPACethyl 2-[4,7-dichloro-6-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate
SMILESCCOC(=O)Cc1csc2c(Cl)c(OC3CCc4nc(C)ccc43)cc(Cl)c12
InChIInChI=1S/C21H19Cl2NO3S/c1-3-26-18(25)8-12-10-28-21-19(12)14(22)9-17(20(21)23)27-16-7-6-15-13(16)5-4-11(2)24-15/h4-5,9-10,16H,3,6-8H2,1-2H3
InChIKeySYKOGZSWNHRWLE-UHFFFAOYSA-N
MW436.36 g/mol
LogP6.08
Rot. Bonds5

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

ethyl 2-[4,7-dichloro-6-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate (PubChem CID 160972320) has the molecular formula C21H19Cl2NO3S and a molecular weight of 436.36 g/mol. Its IUPAC name is ethyl 2-[4,7-dichloro-6-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,7-dichloro-6-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate
PubChem CID160972320
Molecular FormulaC21H19Cl2NO3S
Molecular Weight436.36 g/mol
Exact Mass435.05
IUPAC Nameethyl 2-[4,7-dichloro-6-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate
SMILESCCOC(=O)Cc1csc2c(Cl)c(OC3CCc4nc(C)ccc43)cc(Cl)c12
InChIInChI=1S/C21H19Cl2NO3S/c1-3-26-18(25)8-12-10-28-21-19(12)14(22)9-17(20(21)23)27-16-7-6-15-13(16)5-4-11(2)24-15/h4-5,9-10,16H,3,6-8H2,1-2H3
InChIKeySYKOGZSWNHRWLE-UHFFFAOYSA-N
XLogP6.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.36
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate
CID 139369915
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-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid
CID 139370380
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-[4-chloro-6-(2,3-dihydrofuro[2,3-b]pyridin-3-yloxy)-1-benzothiophen-3-yl]acetate
CID 139369808
ethyl 2-(4-fluoro-1-benzothiophen-3-yl)acetate
CID 86137864
ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate
CID 170558899
ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
CID 23549532
ethyl 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 80574224
ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate
CID 23136317
ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate
CID 158663223

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-dichloro-6-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of 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) is ethyl 2-[4,7-dichloro-6-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,7-dichloro-6-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,7-dichloro-6-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate is CCOC(=O)Cc1csc2c(Cl)c(OC3CCc4nc(C)ccc43)cc(Cl)c12.
What is the InChIKey of ethyl 2-[4,7-dichloro-6-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is SYKOGZSWNHRWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO3S/c1-3-26-18(25)8-12-10-28-21-19(12)14(22)9-17(20(21)23)27-16-7-6-15-13(16)5-4-11(2)24-15/h4-5,9-10,16H,3,6-8H2,1-2H3.
What are the key properties of ethyl 2-[4,7-dichloro-6-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate?
ethyl 2-[4,7-dichloro-6-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 436.36 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,7-dichloro-6-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 160972320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).