2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid

C25H30ClNO4S2 — CID 71146179

IUPAC2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
SMILESCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C25H30ClNO4S2/c1-5-14-27(33(30)23-17(2)21-16-19(26)10-13-22(21)32-23)15-6-7-18-8-11-20(12-9-18)31-25(3,4)24(28)29/h8-13,16H,5-7,14-15H2,1-4H3,(H,28,29)
InChIKeyYRGNVWLRKWZZCI-UHFFFAOYSA-N
MW508.11 g/mol
LogP6.47
Rot. Bonds11

About 2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 71146179) has the molecular formula C25H30ClNO4S2 and a molecular weight of 508.11 g/mol. Its IUPAC name is 2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
PubChem CID71146179
Molecular FormulaC25H30ClNO4S2
Molecular Weight508.11 g/mol
Exact Mass507.13
IUPAC Name2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
SMILESCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C25H30ClNO4S2/c1-5-14-27(33(30)23-17(2)21-16-19(26)10-13-22(21)32-23)15-6-7-18-8-11-20(12-9-18)31-25(3,4)24(28)29/h8-13,16H,5-7,14-15H2,1-4H3,(H,28,29)
InChIKeyYRGNVWLRKWZZCI-UHFFFAOYSA-N
XLogP6.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.11
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10645655
2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 58713313
CID 131878857
CID 131878857
2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 58713213
2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid
CID 71146162
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid
CID 58713380
5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide
CID 86608155
2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 54142640
2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid
CID 20529134
2-[4-[2-[4-[(4-chlorophenyl)diazenyl]phenoxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 155535303
2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid
CID 46878787

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid (CID 71146179) is 2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid is CCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of 2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is YRGNVWLRKWZZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO4S2/c1-5-14-27(33(30)23-17(2)21-16-19(26)10-13-22(21)32-23)15-6-7-18-8-11-20(12-9-18)31-25(3,4)24(28)29/h8-13,16H,5-7,14-15H2,1-4H3,(H,28,29).
What are the key properties of 2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 508.11 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71146179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).