3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole

C17H23NS — CID 102295550

IUPAC3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole
SMILESCc1cc(C2(c3ccn(C)c3)CCCCC2)sc1C
InChIInChI=1S/C17H23NS/c1-13-11-16(19-14(13)2)17(8-5-4-6-9-17)15-7-10-18(3)12-15/h7,10-12H,4-6,8-9H2,1-3H3
InChIKeyOVFGEYLXWKIGNQ-UHFFFAOYSA-N
MW273.44 g/mol
LogP4.95
Rot. Bonds2

About 3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole

3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole (PubChem CID 102295550) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is 3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole.

Molecular Properties

Compound Name3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole
PubChem CID102295550
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC Name3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole
SMILESCc1cc(C2(c3ccn(C)c3)CCCCC2)sc1C
InChIInChI=1S/C17H23NS/c1-13-11-16(19-14(13)2)17(8-5-4-6-9-17)15-7-10-18(3)12-15/h7,10-12H,4-6,8-9H2,1-3H3
InChIKeyOVFGEYLXWKIGNQ-UHFFFAOYSA-N
XLogP4.95
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole?
The IUPAC name of 3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole (CID 102295550) is 3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole.
What is the SMILES notation for 3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole?
The canonical SMILES for 3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole is Cc1cc(C2(c3ccn(C)c3)CCCCC2)sc1C.
What is the InChIKey of 3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole?
The InChIKey is OVFGEYLXWKIGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS/c1-13-11-16(19-14(13)2)17(8-5-4-6-9-17)15-7-10-18(3)12-15/h7,10-12H,4-6,8-9H2,1-3H3.
What are the key properties of 3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole?
3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole has a molecular weight of 273.44 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,5-dimethylthiophen-2-yl)cyclohexyl]-1-methylpyrrole is sourced from PubChem (CID 102295550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).