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

C19H12Cl2F3NO3S — CID 139386578

IUPAC2-[4,7-dichloro-6-[[(5S)-2-(trifluoromethyl)-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(C(F)(F)F)ccc43)cc(Cl)c12
InChIInChI=1S/C19H12Cl2F3NO3S/c20-10-6-13(17(21)18-16(10)8(7-29-18)5-15(26)27)28-12-3-2-11-9(12)1-4-14(25-11)19(22,23)24/h1,4,6-7,12H,2-3,5H2,(H,26,27)/t12-/m0/s1
InChIKeyZXMIRKOKMBTOOV-LBPRGKRZSA-N
MW462.28 g/mol
LogP6.32
Rot. Bonds4

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

2-[4,7-dichloro-6-[[(5S)-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 139386578) has the molecular formula C19H12Cl2F3NO3S and a molecular weight of 462.28 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[[(5S)-2-(trifluoromethyl)-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-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID139386578
Molecular FormulaC19H12Cl2F3NO3S
Molecular Weight462.28 g/mol
Exact Mass460.99
IUPAC Name2-[4,7-dichloro-6-[[(5S)-2-(trifluoromethyl)-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(C(F)(F)F)ccc43)cc(Cl)c12
InChIInChI=1S/C19H12Cl2F3NO3S/c20-10-6-13(17(21)18-16(10)8(7-29-18)5-15(26)27)28-12-3-2-11-9(12)1-4-14(25-11)19(22,23)24/h1,4,6-7,12H,2-3,5H2,(H,26,27)/t12-/m0/s1
InChIKeyZXMIRKOKMBTOOV-LBPRGKRZSA-N
XLogP6.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.28
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dichloro-6-[[(5S)-2-(trifluoromethyl)-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-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid (CID 139386578) is 2-[4,7-dichloro-6-[[(5S)-2-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-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(C(F)(F)F)ccc43)cc(Cl)c12.
What is the InChIKey of 2-[4,7-dichloro-6-[[(5S)-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is ZXMIRKOKMBTOOV-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H12Cl2F3NO3S/c20-10-6-13(17(21)18-16(10)8(7-29-18)5-15(26)27)28-12-3-2-11-9(12)1-4-14(25-11)19(22,23)24/h1,4,6-7,12H,2-3,5H2,(H,26,27)/t12-/m0/s1.
What are the key properties of 2-[4,7-dichloro-6-[[(5S)-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
2-[4,7-dichloro-6-[[(5S)-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 462.28 g/mol, XLogP of 6.32, 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-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 139386578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).