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

C18H12Cl3NO3S — CID 153332323

IUPAC2-[4,7-dichloro-6-[[(5S)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2c(Cl)c(O[C@H]3CCc4nc(Cl)ccc43)cc(Cl)c12
InChIInChI=1S/C18H12Cl3NO3S/c19-10-6-13(17(21)18-16(10)8(7-26-18)5-15(23)24)25-12-3-2-11-9(12)1-4-14(20)22-11/h1,4,6-7,12H,2-3,5H2,(H,23,24)/t12-/m0/s1
InChIKeyWKIOHESALCKCRZ-LBPRGKRZSA-N
MW428.72 g/mol
LogP5.95
Rot. Bonds4

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

2-[4,7-dichloro-6-[[(5S)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 153332323) has the molecular formula C18H12Cl3NO3S and a molecular weight of 428.72 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[[(5S)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-dichloro-6-[[(5S)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID153332323
Molecular FormulaC18H12Cl3NO3S
Molecular Weight428.72 g/mol
Exact Mass426.96
IUPAC Name2-[4,7-dichloro-6-[[(5S)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2c(Cl)c(O[C@H]3CCc4nc(Cl)ccc43)cc(Cl)c12
InChIInChI=1S/C18H12Cl3NO3S/c19-10-6-13(17(21)18-16(10)8(7-26-18)5-15(23)24)25-12-3-2-11-9(12)1-4-14(20)22-11/h1,4,6-7,12H,2-3,5H2,(H,23,24)/t12-/m0/s1
InChIKeyWKIOHESALCKCRZ-LBPRGKRZSA-N
XLogP5.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dichloro-6-[[(5S)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[4,7-dichloro-6-[[(5S)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid (CID 153332323) is 2-[4,7-dichloro-6-[[(5S)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[4,7-dichloro-6-[[(5S)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[4,7-dichloro-6-[[(5S)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid is O=C(O)Cc1csc2c(Cl)c(O[C@H]3CCc4nc(Cl)ccc43)cc(Cl)c12.
What is the InChIKey of 2-[4,7-dichloro-6-[[(5S)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is WKIOHESALCKCRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H12Cl3NO3S/c19-10-6-13(17(21)18-16(10)8(7-26-18)5-15(23)24)25-12-3-2-11-9(12)1-4-14(20)22-11/h1,4,6-7,12H,2-3,5H2,(H,23,24)/t12-/m0/s1.
What are the key properties of 2-[4,7-dichloro-6-[[(5S)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
2-[4,7-dichloro-6-[[(5S)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 428.72 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dichloro-6-[[(5S)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 153332323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).