2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid

C28H29NO4S2 — CID 57048716

IUPAC2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid
SMILESCCCCc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C28H29NO4S2/c1-2-3-7-21-12-14-22(15-13-21)20-28(25-10-5-16-29-25,35(32,33)27-11-6-17-34-27)24-9-4-8-23(18-24)19-26(30)31/h4-6,8-18,29H,2-3,7,19-20H2,1H3,(H,30,31)
InChIKeyMJTPZBDKRBGFAI-UHFFFAOYSA-N
MW507.68 g/mol
LogP6.01
Rot. Bonds11

About 2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid

2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid (PubChem CID 57048716) has the molecular formula C28H29NO4S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid
PubChem CID57048716
Molecular FormulaC28H29NO4S2
Molecular Weight507.68 g/mol
Exact Mass507.15
IUPAC Name2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid
SMILESCCCCc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C28H29NO4S2/c1-2-3-7-21-12-14-22(15-13-21)20-28(25-10-5-16-29-25,35(32,33)27-11-6-17-34-27)24-9-4-8-23(18-24)19-26(30)31/h4-6,8-18,29H,2-3,7,19-20H2,1H3,(H,30,31)
InChIKeyMJTPZBDKRBGFAI-UHFFFAOYSA-N
XLogP6.01
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid with MolForge

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Related Compounds

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(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid
CID 58478550
(2R)-2-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid (CID 57048716) is 2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid is CCCCc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of 2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid?
The InChIKey is MJTPZBDKRBGFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4S2/c1-2-3-7-21-12-14-22(15-13-21)20-28(25-10-5-16-29-25,35(32,33)27-11-6-17-34-27)24-9-4-8-23(18-24)19-26(30)31/h4-6,8-18,29H,2-3,7,19-20H2,1H3,(H,30,31).
What are the key properties of 2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid?
2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid has a molecular weight of 507.68 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid is sourced from PubChem (CID 57048716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).