N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide

C29H33N3O7S — CID 92533724

About N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 92533724) has the molecular formula C29H33N3O7S and a molecular weight of 567.66 g/mol. Its IUPAC name is N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 92533724
• Molecular Formula: C29H33N3O7S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.20
• IUPAC Name: N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C29H33N3O7S/c1-36-21-11-9-20(10-12-21)32(26(33)18-31-28(34)25-7-5-15-40-25)27(29(35)30-17-22-6-4-14-39-22)19-8-13-23(37-2)24(16-19)38-3/h5,7-13,15-16,22,27H,4,6,14,17-18H2,1-3H3,(H,30,35)(H,31,34)/t22-,27+/m1/s1
• InChIKey: SFXKFTUAWOGUBW-AMGIVPHBSA-N
• XLogP: 3.57
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 92533724) is N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is SFXKFTUAWOGUBW-AMGIVPHBSA-N. The full InChI is InChI=1S/C29H33N3O7S/c1-36-21-11-9-20(10-12-21)32(26(33)18-31-28(34)25-7-5-15-40-25)27(29(35)30-17-22-6-4-14-39-22)19-8-13-23(37-2)24(16-19)38-3/h5,7-13,15-16,22,27H,4,6,14,17-18H2,1-3H3,(H,30,35)(H,31,34)/t22-,27+/m1/s1.

What are the key properties of N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 567.66 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 92533724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).