N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C20H22N2OS — CID 2742292

IUPACN-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cc(C)n(Cc3cccs3)c2C)c1
InChIInChI=1S/C20H22N2OS/c1-13-8-14(2)10-17(9-13)21-20(23)19-11-15(3)22(16(19)4)12-18-6-5-7-24-18/h5-11H,12H2,1-4H3,(H,21,23)
InChIKeyRBBZRAXJMSUNJB-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.08
Rot. Bonds4

About N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 2742292) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID2742292
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC NameN-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cc(C)n(Cc3cccs3)c2C)c1
InChIInChI=1S/C20H22N2OS/c1-13-8-14(2)10-17(9-13)21-20(23)19-11-15(3)22(16(19)4)12-18-6-5-7-24-18/h5-11H,12H2,1-4H3,(H,21,23)
InChIKeyRBBZRAXJMSUNJB-UHFFFAOYSA-N
XLogP5.08
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 2742292) is N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is Cc1cc(C)cc(NC(=O)c2cc(C)n(Cc3cccs3)c2C)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is RBBZRAXJMSUNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-13-8-14(2)10-17(9-13)21-20(23)19-11-15(3)22(16(19)4)12-18-6-5-7-24-18/h5-11H,12H2,1-4H3,(H,21,23).
What are the key properties of N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 338.48 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 2742292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).