2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H35N3O3S — CID 3703327

About 2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3703327) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3703327
• Molecular Formula: C29H35N3O3S
• Molecular Weight: 505.68 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(NC(=O)c2c(NC(=O)CNCc3ccccc3)sc3c2CCC(C(C)(C)C)C3)cc1
• InChI: InChI=1S/C29H35N3O3S/c1-29(2,3)20-10-15-23-24(16-20)36-28(32-25(33)18-30-17-19-8-6-5-7-9-19)26(23)27(34)31-21-11-13-22(35-4)14-12-21/h5-9,11-14,20,30H,10,15-18H2,1-4H3,(H,31,34)(H,32,33)
• InChIKey: NRAFOCOAXKZXKP-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.68
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3703327) is 2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NC(=O)CNCc3ccccc3)sc3c2CCC(C(C)(C)C)C3)cc1.

What is the InChIKey of 2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is NRAFOCOAXKZXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-29(2,3)20-10-15-23-24(16-20)36-28(32-25(33)18-30-17-19-8-6-5-7-9-19)26(23)27(34)31-21-11-13-22(35-4)14-12-21/h5-9,11-14,20,30H,10,15-18H2,1-4H3,(H,31,34)(H,32,33).

What are the key properties of 2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 505.68 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3703327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).