N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide

C29H35N3O6S — CID 3215802

About N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215802) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 3215802
• Molecular Formula: C29H35N3O6S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CCOc1ccccc1N(C(=O)CNC(=O)c1cccs1)C(C(=O)NC(C)(C)C)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C29H35N3O6S/c1-7-38-21-12-9-8-11-20(21)32(25(33)18-30-27(34)24-13-10-16-39-24)26(28(35)31-29(2,3)4)19-14-15-22(36-5)23(17-19)37-6/h8-17,26H,7,18H2,1-6H3,(H,30,34)(H,31,35)
• InChIKey: HSRBHALKADFTKM-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215802) is N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide is CCOc1ccccc1N(C(=O)CNC(=O)c1cccs1)C(C(=O)NC(C)(C)C)c1ccc(OC)c(OC)c1.

What is the InChIKey of N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is HSRBHALKADFTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-7-38-21-12-9-8-11-20(21)32(25(33)18-30-27(34)24-13-10-16-39-24)26(28(35)31-29(2,3)4)19-14-15-22(36-5)23(17-19)37-6/h8-17,26H,7,18H2,1-6H3,(H,30,34)(H,31,35).

What are the key properties of N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 553.68 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).