methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate

C26H33NO4S2 — CID 57245643

IUPACmethyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
SMILESCCCCc1ccc(CC(CCc2ccc(C(=O)OC)s2)(c2ccc[nH]2)S(=O)(=O)CC)cc1
InChIInChI=1S/C26H33NO4S2/c1-4-6-8-20-10-12-21(13-11-20)19-26(33(29,30)5-2,24-9-7-18-27-24)17-16-22-14-15-23(32-22)25(28)31-3/h7,9-15,18,27H,4-6,8,16-17,19H2,1-3H3
InChIKeyQLKCGKKKBYTOHP-UHFFFAOYSA-N
MW487.69 g/mol
LogP5.71
Rot. Bonds12

About methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate

methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate (PubChem CID 57245643) has the molecular formula C26H33NO4S2 and a molecular weight of 487.69 g/mol. Its IUPAC name is methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
PubChem CID57245643
Molecular FormulaC26H33NO4S2
Molecular Weight487.69 g/mol
Exact Mass487.19
IUPAC Namemethyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
SMILESCCCCc1ccc(CC(CCc2ccc(C(=O)OC)s2)(c2ccc[nH]2)S(=O)(=O)CC)cc1
InChIInChI=1S/C26H33NO4S2/c1-4-6-8-20-10-12-21(13-11-20)19-26(33(29,30)5-2,24-9-7-18-27-24)17-16-22-14-15-23(32-22)25(28)31-3/h7,9-15,18,27H,4-6,8,16-17,19H2,1-3H3
InChIKeyQLKCGKKKBYTOHP-UHFFFAOYSA-N
XLogP5.71
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-{[2-(3-methylthiophen-2-YL)ethyl]sulfamoyl}-1H-pyrrole-2-carboxylate
CID 22552126
Ethyl 5-(4-methylphenyl)-1-(3-{[(thiophen-2-YL)methyl]carbamoyl}propyl)-1H-pyrrole-3-carboxylate
CID 20969579
methyl 4-(((1-methyl-1H-pyrrol-2-yl)methyl)(thiophen-2-ylmethyl)carbamoyl)benzoate
CID 49676600
Methyl 4-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
CID 2811378
methyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
CID 57121267
Methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate
CID 67152705
methyl 6-(2-fluorocyclohexyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate
CID 67298952
methyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate
CID 135380906
methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate
CID 167206503
methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate
CID 167206649
Ethyl 4-methyl-2-(thiophen-2-yl)-1h-pyrrole-3-carboxylate
CID 11447685
ethyl 2-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 101347012

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate (CID 57245643) is methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate is CCCCc1ccc(CC(CCc2ccc(C(=O)OC)s2)(c2ccc[nH]2)S(=O)(=O)CC)cc1.
What is the InChIKey of methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
The InChIKey is QLKCGKKKBYTOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4S2/c1-4-6-8-20-10-12-21(13-11-20)19-26(33(29,30)5-2,24-9-7-18-27-24)17-16-22-14-15-23(32-22)25(28)31-3/h7,9-15,18,27H,4-6,8,16-17,19H2,1-3H3.
What are the key properties of methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate has a molecular weight of 487.69 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate is sourced from PubChem (CID 57245643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).