N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide

C17H16N2OS — CID 3235766

IUPACN-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide
SMILESCc1ccc(CNC(=O)c2sccc2-n2cccc2)cc1
InChIInChI=1S/C17H16N2OS/c1-13-4-6-14(7-5-13)12-18-17(20)16-15(8-11-21-16)19-9-2-3-10-19/h2-11H,12H2,1H3,(H,18,20)
InChIKeyRMKANCNWILVNFS-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.78
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide

N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide (PubChem CID 3235766) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide
PubChem CID3235766
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC NameN-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide
SMILESCc1ccc(CNC(=O)c2sccc2-n2cccc2)cc1
InChIInChI=1S/C17H16N2OS/c1-13-4-6-14(7-5-13)12-18-17(20)16-15(8-11-21-16)19-9-2-3-10-19/h2-11H,12H2,1H3,(H,18,20)
InChIKeyRMKANCNWILVNFS-UHFFFAOYSA-N
XLogP3.78
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide (CID 3235766) is N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide is Cc1ccc(CNC(=O)c2sccc2-n2cccc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide?
The InChIKey is RMKANCNWILVNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-13-4-6-14(7-5-13)12-18-17(20)16-15(8-11-21-16)19-9-2-3-10-19/h2-11H,12H2,1H3,(H,18,20).
What are the key properties of N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide?
N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide has a molecular weight of 296.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylthiophene-2-carboxamide is sourced from PubChem (CID 3235766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).