6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid

C18H19Cl2NO3S — CID 57188665

IUPAC6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid
SMILESO=C(O)CCCCCC1(C(=O)CSc2c(Cl)cccc2Cl)C=CC=N1
InChIInChI=1S/C18H19Cl2NO3S/c19-13-6-4-7-14(20)17(13)25-12-15(22)18(10-5-11-21-18)9-3-1-2-8-16(23)24/h4-7,10-11H,1-3,8-9,12H2,(H,23,24)
InChIKeyHRSHGVYEDQZNNN-UHFFFAOYSA-N
MW400.33 g/mol
LogP5.07
Rot. Bonds10

About 6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid

6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid (PubChem CID 57188665) has the molecular formula C18H19Cl2NO3S and a molecular weight of 400.33 g/mol. Its IUPAC name is 6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid
PubChem CID57188665
Molecular FormulaC18H19Cl2NO3S
Molecular Weight400.33 g/mol
Exact Mass399.05
IUPAC Name6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid
SMILESO=C(O)CCCCCC1(C(=O)CSc2c(Cl)cccc2Cl)C=CC=N1
InChIInChI=1S/C18H19Cl2NO3S/c19-13-6-4-7-14(20)17(13)25-12-15(22)18(10-5-11-21-18)9-3-1-2-8-16(23)24/h4-7,10-11H,1-3,8-9,12H2,(H,23,24)
InChIKeyHRSHGVYEDQZNNN-UHFFFAOYSA-N
XLogP5.07
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid?
The IUPAC name of 6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid (CID 57188665) is 6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid?
The canonical SMILES for 6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid is O=C(O)CCCCCC1(C(=O)CSc2c(Cl)cccc2Cl)C=CC=N1.
What is the InChIKey of 6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid?
The InChIKey is HRSHGVYEDQZNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3S/c19-13-6-4-7-14(20)17(13)25-12-15(22)18(10-5-11-21-18)9-3-1-2-8-16(23)24/h4-7,10-11H,1-3,8-9,12H2,(H,23,24).
What are the key properties of 6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid?
6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid has a molecular weight of 400.33 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid is sourced from PubChem (CID 57188665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).