2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid

C29H30ClNO5S3 — CID 58713137

IUPAC2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCCN(CCCc2ccccc2)S(=O)(=O)c2sc3ccc(Cl)cc3c2C)ccc1OCC(=O)O
InChIInChI=1S/C29H30ClNO5S3/c1-20-17-24(11-12-26(20)36-19-28(32)33)37-16-15-31(14-6-9-22-7-4-3-5-8-22)39(34,35)29-21(2)25-18-23(30)10-13-27(25)38-29/h3-5,7-8,10-13,17-18H,6,9,14-16,19H2,1-2H3,(H,32,33)
InChIKeyYGUBFKNOKOVKQK-UHFFFAOYSA-N
MW604.22 g/mol
LogP7.05
Rot. Bonds13

About 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 58713137) has the molecular formula C29H30ClNO5S3 and a molecular weight of 604.22 g/mol. Its IUPAC name is 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID58713137
Molecular FormulaC29H30ClNO5S3
Molecular Weight604.22 g/mol
Exact Mass603.10
IUPAC Name2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCCN(CCCc2ccccc2)S(=O)(=O)c2sc3ccc(Cl)cc3c2C)ccc1OCC(=O)O
InChIInChI=1S/C29H30ClNO5S3/c1-20-17-24(11-12-26(20)36-19-28(32)33)37-16-15-31(14-6-9-22-7-4-3-5-8-22)39(34,35)29-21(2)25-18-23(30)10-13-27(25)38-29/h3-5,7-8,10-13,17-18H,6,9,14-16,19H2,1-2H3,(H,32,33)
InChIKeyYGUBFKNOKOVKQK-UHFFFAOYSA-N
XLogP7.05
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.22
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid
CID 71146162
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid
CID 162579901
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
CID 58713312
5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide
CID 86608155
ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate
CID 58713207
N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide
CID 68743674
2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 58712928
2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid
CID 58713174
2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
CID 22504737
ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate
CID 58713127
2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid
CID 158635884
2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
CID 58712972

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid (CID 58713137) is 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCCN(CCCc2ccccc2)S(=O)(=O)c2sc3ccc(Cl)cc3c2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is YGUBFKNOKOVKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO5S3/c1-20-17-24(11-12-26(20)36-19-28(32)33)37-16-15-31(14-6-9-22-7-4-3-5-8-22)39(34,35)29-21(2)25-18-23(30)10-13-27(25)38-29/h3-5,7-8,10-13,17-18H,6,9,14-16,19H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 604.22 g/mol, XLogP of 7.05, 13 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-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58713137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).