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

C28H31N3O6S — CID 3215747

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

N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215747) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 3215747
• Molecular Formula: C28H31N3O6S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc1OC
• InChI: InChI=1S/C28H31N3O6S/c1-35-22-13-12-19(16-23(22)36-2)26(28(34)29-17-21-10-6-14-37-21)31(20-8-4-3-5-9-20)25(32)18-30-27(33)24-11-7-15-38-24/h3-5,7-9,11-13,15-16,21,26H,6,10,14,17-18H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: XPXVUFTVLLXKDY-UHFFFAOYSA-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-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215747) is N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-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]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc1OC.

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

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

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

N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]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-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).