N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

C26H27N3O3S — CID 46740780

About N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 46740780) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
• PubChem CID: 46740780
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
• SMILES: CCOc1ccc(C(Nc2cc(C)ccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc1
• InChI: InChI=1S/C26H27N3O3S/c1-5-31-20-10-8-19(9-11-20)24(28-22-15-16(2)12-13-27-22)23-17(3)18(4)33-26(23)29-25(30)21-7-6-14-32-21/h6-15,24H,5H2,1-4H3,(H,27,28)(H,29,30)
• InChIKey: SGEZMYGLDIPBPZ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (CID 46740780) is N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is CCOc1ccc(C(Nc2cc(C)ccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc1.

What is the InChIKey of N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?

The InChIKey is SGEZMYGLDIPBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-5-31-20-10-8-19(9-11-20)24(28-22-15-16(2)12-13-27-22)23-17(3)18(4)33-26(23)29-25(30)21-7-6-14-32-21/h6-15,24H,5H2,1-4H3,(H,27,28)(H,29,30).

What are the key properties of N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?

N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 46740780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).