2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid

C22H24ClNO5S3 — CID 58713312

IUPAC2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
SMILESCCCN(CCSc1ccc(OCC(=O)O)cc1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C22H24ClNO5S3/c1-3-10-24(11-12-30-18-7-5-17(6-8-18)29-14-21(25)26)32(27,28)22-15(2)19-13-16(23)4-9-20(19)31-22/h4-9,13H,3,10-12,14H2,1-2H3,(H,25,26)
InChIKeyXPDILMCIGFGBBJ-UHFFFAOYSA-N
MW514.09 g/mol
LogP5.52
Rot. Bonds11

About 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid

2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid (PubChem CID 58713312) has the molecular formula C22H24ClNO5S3 and a molecular weight of 514.09 g/mol. Its IUPAC name is 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
PubChem CID58713312
Molecular FormulaC22H24ClNO5S3
Molecular Weight514.09 g/mol
Exact Mass513.05
IUPAC Name2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
SMILESCCCN(CCSc1ccc(OCC(=O)O)cc1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C22H24ClNO5S3/c1-3-10-24(11-12-30-18-7-5-17(6-8-18)29-14-21(25)26)32(27,28)22-15(2)19-13-16(23)4-9-20(19)31-22/h4-9,13H,3,10-12,14H2,1-2H3,(H,25,26)
InChIKeyXPDILMCIGFGBBJ-UHFFFAOYSA-N
XLogP5.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.09
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid (CID 58713312) is 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid is CCCN(CCSc1ccc(OCC(=O)O)cc1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is XPDILMCIGFGBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5S3/c1-3-10-24(11-12-30-18-7-5-17(6-8-18)29-14-21(25)26)32(27,28)22-15(2)19-13-16(23)4-9-20(19)31-22/h4-9,13H,3,10-12,14H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid?
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 514.09 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 58713312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).