N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

C28H31N3O4S — CID 3215866

About N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215866) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 3215866
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)c(C)c1
• InChI: InChI=1S/C28H31N3O4S/c1-19-12-13-23(20(2)16-19)31(25(32)18-30-27(33)24-11-7-15-36-24)26(21-8-4-3-5-9-21)28(34)29-17-22-10-6-14-35-22/h3-5,7-9,11-13,15-16,22,26H,6,10,14,17-18H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: ZBZCADXMHKVBGV-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215866) is N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is Cc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)c(C)c1.

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

The InChIKey is ZBZCADXMHKVBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-19-12-13-23(20(2)16-19)31(25(32)18-30-27(33)24-11-7-15-36-24)26(21-8-4-3-5-9-21)28(34)29-17-22-10-6-14-35-22/h3-5,7-9,11-13,15-16,22,26H,6,10,14,17-18H2,1-2H3,(H,29,34)(H,30,33).

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

N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).