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

C28H27N3O2S — CID 93479987

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

N-[3-[(S)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 93479987) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[3-[(S)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(S)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• PubChem CID: 93479987
• Molecular Formula: C28H27N3O2S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.18
• IUPAC Name: N-[3-[(S)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• SMILES: COc1ccccc1[C@H](Nc1ccccn1)c1c(NC(=O)c2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C28H27N3O2S/c1-33-22-15-7-5-13-20(22)26(30-24-17-9-10-18-29-24)25-21-14-6-8-16-23(21)34-28(25)31-27(32)19-11-3-2-4-12-19/h2-5,7,9-13,15,17-18,26H,6,8,14,16H2,1H3,(H,29,30)(H,31,32)/t26-/m0/s1
• InChIKey: GWGLKXITGSQQFF-SANMLTNESA-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-[(S)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The IUPAC name of N-[3-[(S)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 93479987) is N-[3-[(S)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

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

The canonical SMILES for N-[3-[(S)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is COc1ccccc1[C@H](Nc1ccccn1)c1c(NC(=O)c2ccccc2)sc2c1CCCC2.

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

The InChIKey is GWGLKXITGSQQFF-SANMLTNESA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-33-22-15-7-5-13-20(22)26(30-24-17-9-10-18-29-24)25-21-14-6-8-16-23(21)34-28(25)31-27(32)19-11-3-2-4-12-19/h2-5,7,9-13,15,17-18,26H,6,8,14,16H2,1H3,(H,29,30)(H,31,32)/t26-/m0/s1.

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

N-[3-[(S)-(2-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-[(S)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 93479987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).