N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

C30H35N3O6S — CID 3215762

About N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215762) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 3215762
• Molecular Formula: C30H35N3O6S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.22
• IUPAC Name: N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2cc(C)cc(C)c2)cc1OC
• InChI: InChI=1S/C30H35N3O6S/c1-19-13-20(2)15-22(14-19)33(27(34)18-32-29(35)26-8-6-12-40-26)28(30(36)31-17-23-7-5-11-39-23)21-9-10-24(37-3)25(16-21)38-4/h6,8-10,12-16,23,28H,5,7,11,17-18H2,1-4H3,(H,31,36)(H,32,35)
• InChIKey: UCPMOPHYULFFPY-UHFFFAOYSA-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-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215762) is N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2cc(C)cc(C)c2)cc1OC.

What is the InChIKey of N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is UCPMOPHYULFFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-19-13-20(2)15-22(14-19)33(27(34)18-32-29(35)26-8-6-12-40-26)28(30(36)31-17-23-7-5-11-39-23)21-9-10-24(37-3)25(16-21)38-4/h6,8-10,12-16,23,28H,5,7,11,17-18H2,1-4H3,(H,31,36)(H,32,35).

What are the key properties of N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-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-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).