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

C24H26ClF2NO5S3 — CID 162579901

IUPAC2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid
SMILESCCCN(CCSc1ccc(OCC(=O)O)c(C(C)(F)F)c1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C24H26ClF2NO5S3/c1-4-9-28(36(31,32)23-15(2)18-12-16(25)5-8-21(18)35-23)10-11-34-17-6-7-20(33-14-22(29)30)19(13-17)24(3,26)27/h5-8,12-13H,4,9-11,14H2,1-3H3,(H,29,30)
InChIKeyUGKODQJRUJTFOD-UHFFFAOYSA-N
MW578.12 g/mol
LogP6.63
Rot. Bonds12

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

2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid (PubChem CID 162579901) has the molecular formula C24H26ClF2NO5S3 and a molecular weight of 578.12 g/mol. Its IUPAC name is 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid
PubChem CID162579901
Molecular FormulaC24H26ClF2NO5S3
Molecular Weight578.12 g/mol
Exact Mass577.06
IUPAC Name2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid
SMILESCCCN(CCSc1ccc(OCC(=O)O)c(C(C)(F)F)c1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C24H26ClF2NO5S3/c1-4-9-28(36(31,32)23-15(2)18-12-16(25)5-8-21(18)35-23)10-11-34-17-6-7-20(33-14-22(29)30)19(13-17)24(3,26)27/h5-8,12-13H,4,9-11,14H2,1-3H3,(H,29,30)
InChIKeyUGKODQJRUJTFOD-UHFFFAOYSA-N
XLogP6.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.12
LogP ≤ 56.63
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]-2-(1,1-difluoroethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid (CID 162579901) is 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid is CCCN(CCSc1ccc(OCC(=O)O)c(C(C)(F)F)c1)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]-2-(1,1-difluoroethyl)phenoxy]acetic acid?
The InChIKey is UGKODQJRUJTFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2NO5S3/c1-4-9-28(36(31,32)23-15(2)18-12-16(25)5-8-21(18)35-23)10-11-34-17-6-7-20(33-14-22(29)30)19(13-17)24(3,26)27/h5-8,12-13H,4,9-11,14H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid?
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid has a molecular weight of 578.12 g/mol, XLogP of 6.63, 12 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]-2-(1,1-difluoroethyl)phenoxy]acetic acid is sourced from PubChem (CID 162579901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).