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

C21H25NO5S2 — CID 57255187

IUPACmethyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC(CCCc2ccco2)(c2ccc[nH]2)S(C)(=O)=O)s1
InChIInChI=1S/C21H25NO5S2/c1-26-20(23)18-10-9-17(28-18)11-13-21(29(2,24)25,19-8-4-14-22-19)12-3-6-16-7-5-15-27-16/h4-5,7-10,14-15,22H,3,6,11-13H2,1-2H3
InChIKeyMXUSDBQYISTUCZ-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.35
Rot. Bonds10

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

methyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate (PubChem CID 57255187) has the molecular formula C21H25NO5S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is methyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate
PubChem CID57255187
Molecular FormulaC21H25NO5S2
Molecular Weight435.57 g/mol
Exact Mass435.12
IUPAC Namemethyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC(CCCc2ccco2)(c2ccc[nH]2)S(C)(=O)=O)s1
InChIInChI=1S/C21H25NO5S2/c1-26-20(23)18-10-9-17(28-18)11-13-21(29(2,24)25,19-8-4-14-22-19)12-3-6-16-7-5-15-27-16/h4-5,7-10,14-15,22H,3,6,11-13H2,1-2H3
InChIKeyMXUSDBQYISTUCZ-UHFFFAOYSA-N
XLogP4.35
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate with MolForge

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Related Compounds

Furyl(thienyl)pyrrole
CID 129782024
2-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrole
CID 18788916
5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylic acid
CID 57059798
tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate
CID 57317409
2-[1-(furan-2-yl)-1-methylsulfonylpentyl]-1H-pyrrole
CID 70502276
3-(3-methoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)-1-thiophen-3-ylpropan-1-one
CID 91204419
4-[4-deuterio-3-[3-(1H-pyrrol-2-yl)furan-2-yl]thiophen-2-yl]-1,3-thiazole
CID 91804953
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
N-[[5-(furan-2-yl)thiophen-2-yl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 129158664
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate (CID 57255187) is methyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC(CCCc2ccco2)(c2ccc[nH]2)S(C)(=O)=O)s1.
What is the InChIKey of methyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate?
The InChIKey is MXUSDBQYISTUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S2/c1-26-20(23)18-10-9-17(28-18)11-13-21(29(2,24)25,19-8-4-14-22-19)12-3-6-16-7-5-15-27-16/h4-5,7-10,14-15,22H,3,6,11-13H2,1-2H3.
What are the key properties of methyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate?
methyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(furan-2-yl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)hexyl]thiophene-2-carboxylate is sourced from PubChem (CID 57255187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).