5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole

C18H19NS — CID 141388104

IUPAC5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole
SMILESCC(C)(C)c1cc(-c2cccs2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C18H19NS/c1-18(2,3)16-12-14(15-10-7-11-20-15)17(19-16)13-8-5-4-6-9-13/h4-12,19H,1-3H3
InChIKeyWKVDMAFEOUNZPB-UHFFFAOYSA-N
MW281.42 g/mol
LogP5.71
Rot. Bonds2

About 5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole

5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole (PubChem CID 141388104) has the molecular formula C18H19NS and a molecular weight of 281.42 g/mol. Its IUPAC name is 5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole.

Molecular Properties

Compound Name5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole
PubChem CID141388104
Molecular FormulaC18H19NS
Molecular Weight281.42 g/mol
Exact Mass281.12
IUPAC Name5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole
SMILESCC(C)(C)c1cc(-c2cccs2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C18H19NS/c1-18(2,3)16-12-14(15-10-7-11-20-15)17(19-16)13-8-5-4-6-9-13/h4-12,19H,1-3H3
InChIKeyWKVDMAFEOUNZPB-UHFFFAOYSA-N
XLogP5.71
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.42
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-methyl-2,3-diphenyl-1H-pyrrole
CID 19784711
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CID 175596578
2-[3-(4-tert-butylphenyl)phenyl]thiophene
CID 174720161
2-(2-tert-butyl-5-methylphenyl)thiophene
CID 70251318
CID 102357049
CID 102357049
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CID 175210688
2-(4-thiophen-2-ylnaphthalen-1-yl)thiophene
CID 824513
2,4-ditert-butyl-6-thiophen-2-ylphenol
CID 89393414
2-(4-fluorophenyl)-5-methyl-3-phenyl-1H-pyrrole
CID 11817591
ethane;2-(3-methylphenyl)thiophene
CID 143181554
2-phenyl-4-thiophen-2-yl-5H-pyrido[3,2-b]indole
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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole?
The IUPAC name of 5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole (CID 141388104) is 5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole.
What is the SMILES notation for 5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole?
The canonical SMILES for 5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole is CC(C)(C)c1cc(-c2cccs2)c(-c2ccccc2)[nH]1.
What is the InChIKey of 5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole?
The InChIKey is WKVDMAFEOUNZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS/c1-18(2,3)16-12-14(15-10-7-11-20-15)17(19-16)13-8-5-4-6-9-13/h4-12,19H,1-3H3.
What are the key properties of 5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole?
5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole has a molecular weight of 281.42 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-phenyl-3-thiophen-2-yl-1H-pyrrole is sourced from PubChem (CID 141388104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).