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

C19H16ClNO3S — CID 139386579

IUPAC2-[4-chloro-6-[[(5S)-2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
SMILESCc1ccc2c(n1)CC[C@@H]2Oc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIInChI=1S/C19H16ClNO3S/c1-10-2-3-13-15(21-10)4-5-16(13)24-12-7-14(20)19-11(6-18(22)23)9-25-17(19)8-12/h2-3,7-9,16H,4-6H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyJMXYPCSJFHUSFS-INIZCTEOSA-N
MW373.86 g/mol
LogP4.95
Rot. Bonds4

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

2-[4-chloro-6-[[(5S)-2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 139386579) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is 2-[4-chloro-6-[[(5S)-2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[(5S)-2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID139386579
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Name2-[4-chloro-6-[[(5S)-2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
SMILESCc1ccc2c(n1)CC[C@@H]2Oc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIInChI=1S/C19H16ClNO3S/c1-10-2-3-13-15(21-10)4-5-16(13)24-12-7-14(20)19-11(6-18(22)23)9-25-17(19)8-12/h2-3,7-9,16H,4-6H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyJMXYPCSJFHUSFS-INIZCTEOSA-N
XLogP4.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[[(5S)-2-methyl-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)-2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid (CID 139386579) is 2-[4-chloro-6-[[(5S)-2-methyl-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)-2-methyl-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)-2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid is Cc1ccc2c(n1)CC[C@@H]2Oc1cc(Cl)c2c(CC(=O)O)csc2c1.
What is the InChIKey of 2-[4-chloro-6-[[(5S)-2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is JMXYPCSJFHUSFS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c1-10-2-3-13-15(21-10)4-5-16(13)24-12-7-14(20)19-11(6-18(22)23)9-25-17(19)8-12/h2-3,7-9,16H,4-6H2,1H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 2-[4-chloro-6-[[(5S)-2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
2-[4-chloro-6-[[(5S)-2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 373.86 g/mol, XLogP of 4.95, 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)-2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 139386579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).