N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide

C29H33N3O4S — CID 25317281

About N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide

N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide (PubChem CID 25317281) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide
• PubChem CID: 25317281
• Molecular Formula: C29H33N3O4S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.22
• IUPAC Name: N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide
• SMILES: Cc1cc(C)c(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c(C)c1
• InChI: InChI=1S/C29H33N3O4S/c1-19-15-20(2)26(21(3)16-19)32(25(33)18-31-28(34)24-12-8-14-37-24)27(22-9-5-4-6-10-22)29(35)30-17-23-11-7-13-36-23/h4-6,8-10,12,14-16,23,27H,7,11,13,17-18H2,1-3H3,(H,30,35)(H,31,34)/t23-,27-/m0/s1
• InChIKey: ZNZFWPWLYMCIBJ-HOFKKMOUSA-N
• XLogP: 4.47
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide (CID 25317281) is N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide is Cc1cc(C)c(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c(C)c1.

What is the InChIKey of N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide?

The InChIKey is ZNZFWPWLYMCIBJ-HOFKKMOUSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-19-15-20(2)26(21(3)16-19)32(25(33)18-31-28(34)24-12-8-14-37-24)27(22-9-5-4-6-10-22)29(35)30-17-23-11-7-13-36-23/h4-6,8-10,12,14-16,23,27H,7,11,13,17-18H2,1-3H3,(H,30,35)(H,31,34)/t23-,27-/m0/s1.

What are the key properties of N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide?

N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 25317281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).