N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

C30H35N3O6S — CID 98108734

About N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 98108734) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 98108734
• Molecular Formula: C30H35N3O6S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.22
• IUPAC Name: N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2c(C)cccc2C)cc1OC
• InChI: InChI=1S/C30H35N3O6S/c1-19-8-5-9-20(2)27(19)33(26(34)18-32-29(35)25-11-7-15-40-25)28(30(36)31-17-22-10-6-14-39-22)21-12-13-23(37-3)24(16-21)38-4/h5,7-9,11-13,15-16,22,28H,6,10,14,17-18H2,1-4H3,(H,31,36)(H,32,35)/t22-,28-/m1/s1
• InChIKey: UWJZRXNNQHKHGO-SKCUWOTOSA-N
• XLogP: 4.18
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 98108734) is N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2c(C)cccc2C)cc1OC.

What is the InChIKey of N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is UWJZRXNNQHKHGO-SKCUWOTOSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-19-8-5-9-20(2)27(19)33(26(34)18-32-29(35)25-11-7-15-40-25)28(30(36)31-17-22-10-6-14-39-22)21-12-13-23(37-3)24(16-21)38-4/h5,7-9,11-13,15-16,22,28H,6,10,14,17-18H2,1-4H3,(H,31,36)(H,32,35)/t22-,28-/m1/s1.

What are the key properties of N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 565.69 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 98108734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).