N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide

C26H26N3O2S+ — CID 2061229

About N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 2061229) has the molecular formula C26H26N3O2S+ and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
• PubChem CID: 2061229
• Molecular Formula: C26H26N3O2S+
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.17
• IUPAC Name: N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
• SMILES: COc1cccc([C@@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccccc3)sc(C)c2C)c1
• InChI: InChI=1S/C26H25N3O2S/c1-17-18(2)32-26(29-25(30)19-10-5-4-6-11-19)23(17)24(28-22-14-7-8-15-27-22)20-12-9-13-21(16-20)31-3/h4-16,24H,1-3H3,(H,27,28)(H,29,30)/p+1/t24-/m1/s1
• InChIKey: USFTWXPSWQDLAU-XMMPIXPASA-O
• XLogP: 5.64
• TPSA: 64.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?

The IUPAC name of N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 2061229) is N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

What is the SMILES notation for N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?

The canonical SMILES for N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide is COc1cccc([C@@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccccc3)sc(C)c2C)c1.

What is the InChIKey of N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?

The InChIKey is USFTWXPSWQDLAU-XMMPIXPASA-O. The full InChI is InChI=1S/C26H25N3O2S/c1-17-18(2)32-26(29-25(30)19-10-5-4-6-11-19)23(17)24(28-22-14-7-8-15-27-22)20-12-9-13-21(16-20)31-3/h4-16,24H,1-3H3,(H,27,28)(H,29,30)/p+1/t24-/m1/s1.

What are the key properties of N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?

N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 444.58 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 2061229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).