N-[2-(3,4-dimethoxy-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

C28H31N3O6S — CID 92533770

About N-[2-(3,4-dimethoxy-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(3,4-dimethoxy-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 92533770) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxy-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxy-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 92533770
• Molecular Formula: C28H31N3O6S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-[2-(3,4-dimethoxy-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1OC
• InChI: InChI=1S/C28H31N3O6S/c1-35-22-13-12-20(16-23(22)36-2)31(25(32)18-30-27(33)24-11-7-15-38-24)26(19-8-4-3-5-9-19)28(34)29-17-21-10-6-14-37-21/h3-5,7-9,11-13,15-16,21,26H,6,10,14,17-18H2,1-2H3,(H,29,34)(H,30,33)/t21-,26+/m0/s1
• InChIKey: VQBXKGHHTZMXLH-HFZDXXHNSA-N
• XLogP: 3.56
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-dimethoxy-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 92533770) is N-[2-(3,4-dimethoxy-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxy-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1OC.

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

The InChIKey is VQBXKGHHTZMXLH-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-35-22-13-12-20(16-23(22)36-2)31(25(32)18-30-27(33)24-11-7-15-38-24)26(19-8-4-3-5-9-19)28(34)29-17-21-10-6-14-37-21/h3-5,7-9,11-13,15-16,21,26H,6,10,14,17-18H2,1-2H3,(H,29,34)(H,30,33)/t21-,26+/m0/s1.

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

N-[2-(3,4-dimethoxy-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxy-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 92533770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).