5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid

C19H19ClN2O4S — CID 122454339

IUPAC5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(cc(-c3ccc(O)cc3Cl)n2CCCN2CC(O)C2)s1
InChIInChI=1S/C19H19ClN2O4S/c20-14-6-11(23)2-3-13(14)15-7-17-16(8-18(27-17)19(25)26)22(15)5-1-4-21-9-12(24)10-21/h2-3,6-8,12,23-24H,1,4-5,9-10H2,(H,25,26)
InChIKeyOSQPAVSEMWIZDP-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.49
Rot. Bonds6

About 5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid

5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 122454339) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID122454339
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(cc(-c3ccc(O)cc3Cl)n2CCCN2CC(O)C2)s1
InChIInChI=1S/C19H19ClN2O4S/c20-14-6-11(23)2-3-13(14)15-7-17-16(8-18(27-17)19(25)26)22(15)5-1-4-21-9-12(24)10-21/h2-3,6-8,12,23-24H,1,4-5,9-10H2,(H,25,26)
InChIKeyOSQPAVSEMWIZDP-UHFFFAOYSA-N
XLogP3.49
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 122454339) is 5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c(cc(-c3ccc(O)cc3Cl)n2CCCN2CC(O)C2)s1.
What is the InChIKey of 5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is OSQPAVSEMWIZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c20-14-6-11(23)2-3-13(14)15-7-17-16(8-18(27-17)19(25)26)22(15)5-1-4-21-9-12(24)10-21/h2-3,6-8,12,23-24H,1,4-5,9-10H2,(H,25,26).
What are the key properties of 5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 406.89 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-hydroxyphenyl)-4-[3-(3-hydroxyazetidin-1-yl)propyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 122454339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).