N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

C28H27N3O2S — CID 46740709

About N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 46740709) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• PubChem CID: 46740709
• Molecular Formula: C28H27N3O2S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.18
• IUPAC Name: N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• SMILES: COc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)cc1
• InChI: InChI=1S/C28H27N3O2S/c1-33-21-16-14-19(15-17-21)26(30-24-13-7-8-18-29-24)25-22-11-5-6-12-23(22)34-28(25)31-27(32)20-9-3-2-4-10-20/h2-4,7-10,13-18,26H,5-6,11-12H2,1H3,(H,29,30)(H,31,32)
• InChIKey: CYHBMISEZQSBLW-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The IUPAC name of N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 46740709) is N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

What is the SMILES notation for N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The canonical SMILES for N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is COc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)cc1.

What is the InChIKey of N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The InChIKey is CYHBMISEZQSBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-33-21-16-14-19(15-17-21)26(30-24-13-7-8-18-29-24)25-22-11-5-6-12-23(22)34-28(25)31-27(32)20-9-3-2-4-10-20/h2-4,7-10,13-18,26H,5-6,11-12H2,1H3,(H,29,30)(H,31,32).

What are the key properties of N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 469.61 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 46740709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).