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

C18H14ClNO3S — CID 139369879

IUPAC2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2cc(O[C@H]3CCc4ncccc43)cc(Cl)c12
InChIInChI=1S/C18H14ClNO3S/c19-13-7-11(8-16-18(13)10(9-24-16)6-17(21)22)23-15-4-3-14-12(15)2-1-5-20-14/h1-2,5,7-9,15H,3-4,6H2,(H,21,22)/t15-/m0/s1
InChIKeySEQWWMWMLLFKLT-HNNXBMFYSA-N
MW359.83 g/mol
LogP4.64
Rot. Bonds4

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

2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 139369879) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is 2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID139369879
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Name2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2cc(O[C@H]3CCc4ncccc43)cc(Cl)c12
InChIInChI=1S/C18H14ClNO3S/c19-13-7-11(8-16-18(13)10(9-24-16)6-17(21)22)23-15-4-3-14-12(15)2-1-5-20-14/h1-2,5,7-9,15H,3-4,6H2,(H,21,22)/t15-/m0/s1
InChIKeySEQWWMWMLLFKLT-HNNXBMFYSA-N
XLogP4.64
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid (CID 139369879) is 2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid is O=C(O)Cc1csc2cc(O[C@H]3CCc4ncccc43)cc(Cl)c12.
What is the InChIKey of 2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is SEQWWMWMLLFKLT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c19-13-7-11(8-16-18(13)10(9-24-16)6-17(21)22)23-15-4-3-14-12(15)2-1-5-20-14/h1-2,5,7-9,15H,3-4,6H2,(H,21,22)/t15-/m0/s1.
What are the key properties of 2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 359.83 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 139369879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).