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

C19H13ClN2O3S — CID 139369860

IUPAC2-[4-chloro-6-[(2-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetic acid
SMILESN#Cc1ccc2c(n1)CCC2Oc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIInChI=1S/C19H13ClN2O3S/c20-14-6-12(7-17-19(14)10(9-26-17)5-18(23)24)25-16-4-3-15-13(16)2-1-11(8-21)22-15/h1-2,6-7,9,16H,3-5H2,(H,23,24)
InChIKeyOVUKGSAWHRHTBV-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.51
Rot. Bonds4

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

2-[4-chloro-6-[(2-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 139369860) has the molecular formula C19H13ClN2O3S and a molecular weight of 384.84 g/mol. Its IUPAC name is 2-[4-chloro-6-[(2-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[(2-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID139369860
Molecular FormulaC19H13ClN2O3S
Molecular Weight384.84 g/mol
Exact Mass384.03
IUPAC Name2-[4-chloro-6-[(2-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetic acid
SMILESN#Cc1ccc2c(n1)CCC2Oc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIInChI=1S/C19H13ClN2O3S/c20-14-6-12(7-17-19(14)10(9-26-17)5-18(23)24)25-16-4-3-15-13(16)2-1-11(8-21)22-15/h1-2,6-7,9,16H,3-5H2,(H,23,24)
InChIKeyOVUKGSAWHRHTBV-UHFFFAOYSA-N
XLogP4.51
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[(2-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[(2-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetic acid (CID 139369860) is 2-[4-chloro-6-[(2-cyano-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-[(2-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-[(2-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetic acid is N#Cc1ccc2c(n1)CCC2Oc1cc(Cl)c2c(CC(=O)O)csc2c1.
What is the InChIKey of 2-[4-chloro-6-[(2-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is OVUKGSAWHRHTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3S/c20-14-6-12(7-17-19(14)10(9-26-17)5-18(23)24)25-16-4-3-15-13(16)2-1-11(8-21)22-15/h1-2,6-7,9,16H,3-5H2,(H,23,24).
What are the key properties of 2-[4-chloro-6-[(2-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetic acid?
2-[4-chloro-6-[(2-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 384.84 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[(2-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 139369860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).