5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid

C20H23NO5S2 — CID 57059798

IUPAC5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)C(CCCc1ccco1)(CCc1ccc(C(=O)O)s1)c1ccc[nH]1
InChIInChI=1S/C20H23NO5S2/c1-28(24,25)20(18-7-3-13-21-18,11-2-5-15-6-4-14-26-15)12-10-16-8-9-17(27-16)19(22)23/h3-4,6-9,13-14,21H,2,5,10-12H2,1H3,(H,22,23)
InChIKeyHNBDLKVYLIKLHU-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.26
Rot. Bonds10

About 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid

5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid (PubChem CID 57059798) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid
PubChem CID57059798
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)C(CCCc1ccco1)(CCc1ccc(C(=O)O)s1)c1ccc[nH]1
InChIInChI=1S/C20H23NO5S2/c1-28(24,25)20(18-7-3-13-21-18,11-2-5-15-6-4-14-26-15)12-10-16-8-9-17(27-16)19(22)23/h3-4,6-9,13-14,21H,2,5,10-12H2,1H3,(H,22,23)
InChIKeyHNBDLKVYLIKLHU-UHFFFAOYSA-N
XLogP4.26
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Furyl(thienyl)pyrrole
CID 129782024
methyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate
CID 57255187
2-[1-(furan-2-yl)-1-methylsulfonylpentyl]-1H-pyrrole
CID 70502276
2-methyl-3-[[5-methyl-4-[2-(3-methyl-5-phenylthiophen-2-yl)ethyl]furan-2-yl]methyl]-1H-pyrrole
CID 129059158
2-[2-(5-methylfuran-3-yl)ethyl]-4-[2-(5-methylthiophen-3-yl)ethyl]-1H-pyrrole
CID 129059198
2-[5-(furan-2-yl)thiophen-2-yl]-1H-pyrrole
CID 130254975
2-[2-(5-methylfuran-3-yl)ethyl]-4-(5-methylthiophen-3-yl)-1H-pyrrole
CID 134244088
2-[4-(furan-2-yl)-5-(1H-pyrrol-2-yl)thiophen-3-yl]pyridine
CID 140991023
2-[2-(furan-2-yl)thiophen-3-yl]-1H-pyrrole
CID 140999863
2-(2-thiophen-2-ylfuran-3-yl)-1H-pyrrole
CID 141154933
bis(2,3-di(propan-2-yl)furan);3,4-di(propan-2-yl)furan;bis(2,3-di(propan-2-yl)-1H-pyrrole);bis(2,3-di(propan-2-yl)thiophene);3,4-di(propan-2-yl)thiophene;ethane
CID 157371707
ethane;2-methylfuran;2-methyl-1H-pyrrole;2-methylthiophene;toluene;2,3,5-trimethylfuran
CID 157874462

Frequently Asked Questions

What is the IUPAC name of 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid (CID 57059798) is 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid is CS(=O)(=O)C(CCCc1ccco1)(CCc1ccc(C(=O)O)s1)c1ccc[nH]1.
What is the InChIKey of 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid?
The InChIKey is HNBDLKVYLIKLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-28(24,25)20(18-7-3-13-21-18,11-2-5-15-6-4-14-26-15)12-10-16-8-9-17(27-16)19(22)23/h3-4,6-9,13-14,21H,2,5,10-12H2,1H3,(H,22,23).
What are the key properties of 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid?
5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 57059798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).