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

C28H37NO4S2 — CID 57009051

IUPACtert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CCC(Cc2ccc(C(C)(C)C)cc2)(c2ccc[nH]2)S(C)(=O)=O)s1
InChIInChI=1S/C28H37NO4S2/c1-26(2,3)21-12-10-20(11-13-21)19-28(35(7,31)32,24-9-8-18-29-24)17-16-22-14-15-23(34-22)25(30)33-27(4,5)6/h8-15,18,29H,16-17,19H2,1-7H3
InChIKeyRVSAMKJVJCSHDR-UHFFFAOYSA-N
MW515.74 g/mol
LogP6.44
Rot. Bonds8

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

tert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate (PubChem CID 57009051) has the molecular formula C28H37NO4S2 and a molecular weight of 515.74 g/mol. Its IUPAC name is tert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
PubChem CID57009051
Molecular FormulaC28H37NO4S2
Molecular Weight515.74 g/mol
Exact Mass515.22
IUPAC Nametert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CCC(Cc2ccc(C(C)(C)C)cc2)(c2ccc[nH]2)S(C)(=O)=O)s1
InChIInChI=1S/C28H37NO4S2/c1-26(2,3)21-12-10-20(11-13-21)19-28(35(7,31)32,24-9-8-18-29-24)17-16-22-14-15-23(34-22)25(30)33-27(4,5)6/h8-15,18,29H,16-17,19H2,1-7H3
InChIKeyRVSAMKJVJCSHDR-UHFFFAOYSA-N
XLogP6.44
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate
CID 167206649
ethyl 2-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 101347012
ethyl 3-(1H-pyrrol-2-yl)-1-benzothiophene-2-carboxylate
CID 134860846
methyl 3-(1H-indol-6-yl)thiophene-2-carboxylate
CID 135054754
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 24456285
methyl 4-(N-((1-methyl-1H-pyrrol-2-yl)methyl)-N-(thiophen-2-ylmethyl)sulfamoyl)benzoate
CID 71796661
methyl 4-(N-((2-(thiophen-2-yl)pyridin-4-yl)methyl)sulfamoyl)benzoate
CID 91630402
5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246744
methyl 5,6-dihydro-4H-thieno[2,3-e]indole-2-carboxylate
CID 22282669
4-[2-(5-butyl-1H-pyrrol-3-yl)-3-(2,2-dimethyl-3-thiophen-2-ylpropanoyl)peroxy-3-oxopropyl]benzoic acid
CID 53774660
tert-butyl 5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
CID 54124659
tert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate
CID 54532223

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate (CID 57009051) is tert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate is CC(C)(C)OC(=O)c1ccc(CCC(Cc2ccc(C(C)(C)C)cc2)(c2ccc[nH]2)S(C)(=O)=O)s1.
What is the InChIKey of tert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
The InChIKey is RVSAMKJVJCSHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4S2/c1-26(2,3)21-12-10-20(11-13-21)19-28(35(7,31)32,24-9-8-18-29-24)17-16-22-14-15-23(34-22)25(30)33-27(4,5)6/h8-15,18,29H,16-17,19H2,1-7H3.
What are the key properties of tert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
tert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate has a molecular weight of 515.74 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate is sourced from PubChem (CID 57009051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).