1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide

C16H18N4OS — CID 3775797

IUPAC1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2cccs2)c(C)n1CCc1cnc[nH]1
InChIInChI=1S/C16H18N4OS/c1-10-14(13-4-3-7-22-13)15(16(17)21)11(2)20(10)6-5-12-8-18-9-19-12/h3-4,7-9H,5-6H2,1-2H3,(H2,17,21)(H,18,19)
InChIKeyHBCZETZLXKGRIN-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.90
Rot. Bonds5

About 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide

1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide (PubChem CID 3775797) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide
PubChem CID3775797
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2cccs2)c(C)n1CCc1cnc[nH]1
InChIInChI=1S/C16H18N4OS/c1-10-14(13-4-3-7-22-13)15(16(17)21)11(2)20(10)6-5-12-8-18-9-19-12/h3-4,7-9H,5-6H2,1-2H3,(H2,17,21)(H,18,19)
InChIKeyHBCZETZLXKGRIN-UHFFFAOYSA-N
XLogP2.90
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide?
The IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide (CID 3775797) is 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide is Cc1c(C(N)=O)c(-c2cccs2)c(C)n1CCc1cnc[nH]1.
What is the InChIKey of 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide?
The InChIKey is HBCZETZLXKGRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10-14(13-4-3-7-22-13)15(16(17)21)11(2)20(10)6-5-12-8-18-9-19-12/h3-4,7-9H,5-6H2,1-2H3,(H2,17,21)(H,18,19).
What are the key properties of 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide?
1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethyl-4-thiophen-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 3775797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).