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

C28H30ClN3O6S — CID 3215754

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

N-[2-(4-chloro-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215754) has the molecular formula C28H30ClN3O6S and a molecular weight of 572.08 g/mol. Its IUPAC name is N-[2-(4-chloro-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chloro-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 3215754
• Molecular Formula: C28H30ClN3O6S
• Molecular Weight: 572.08 g/mol
• Exact Mass: 571.15
• IUPAC Name: N-[2-(4-chloro-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)c2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C28H30ClN3O6S/c1-36-22-12-7-18(15-23(22)37-2)26(28(35)30-16-21-5-3-13-38-21)32(20-10-8-19(29)9-11-20)25(33)17-31-27(34)24-6-4-14-39-24/h4,6-12,14-15,21,26H,3,5,13,16-17H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: AOVOSOARTHMDRO-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.08
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-chloro-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215754) is N-[2-(4-chloro-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-(4-chloro-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(4-chloro-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)c2ccc(Cl)cc2)cc1OC.

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

The InChIKey is AOVOSOARTHMDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O6S/c1-36-22-12-7-18(15-23(22)37-2)26(28(35)30-16-21-5-3-13-38-21)32(20-10-8-19(29)9-11-20)25(33)17-31-27(34)24-6-4-14-39-24/h4,6-12,14-15,21,26H,3,5,13,16-17H2,1-2H3,(H,30,35)(H,31,34).

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

N-[2-(4-chloro-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 572.08 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chloro-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).