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

C25H30ClNO5S2 — CID 71146162

IUPAC2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid
SMILESCCCCN(CCCc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C25H30ClNO5S2/c1-4-5-12-27(13-6-7-19-8-10-22(17(2)14-19)32-16-24(28)29)34(30,31)25-18(3)21-15-20(26)9-11-23(21)33-25/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H,28,29)
InChIKeyAZZKTHUFCQAFRI-UHFFFAOYSA-N
MW524.10 g/mol
LogP6.06
Rot. Bonds12

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

2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid (PubChem CID 71146162) has the molecular formula C25H30ClNO5S2 and a molecular weight of 524.10 g/mol. Its IUPAC name is 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid
PubChem CID71146162
Molecular FormulaC25H30ClNO5S2
Molecular Weight524.10 g/mol
Exact Mass523.13
IUPAC Name2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid
SMILESCCCCN(CCCc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C25H30ClNO5S2/c1-4-5-12-27(13-6-7-19-8-10-22(17(2)14-19)32-16-24(28)29)34(30,31)25-18(3)21-15-20(26)9-11-23(21)33-25/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H,28,29)
InChIKeyAZZKTHUFCQAFRI-UHFFFAOYSA-N
XLogP6.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.10
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid (CID 71146162) is 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid is CCCCN(CCCc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid?
The InChIKey is AZZKTHUFCQAFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO5S2/c1-4-5-12-27(13-6-7-19-8-10-22(17(2)14-19)32-16-24(28)29)34(30,31)25-18(3)21-15-20(26)9-11-23(21)33-25/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid?
2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid has a molecular weight of 524.10 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 71146162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).