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

C27H29N3O5S — CID 3215892

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

N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215892) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 3215892
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
• InChI: InChI=1S/C27H29N3O5S/c1-34-21-13-11-20(12-14-21)30(24(31)18-29-26(32)23-10-6-16-36-23)25(19-7-3-2-4-8-19)27(33)28-17-22-9-5-15-35-22/h2-4,6-8,10-14,16,22,25H,5,9,15,17-18H2,1H3,(H,28,33)(H,29,32)
• InChIKey: KZECMKORJINHGG-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215892) is N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1.

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

The InChIKey is KZECMKORJINHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-34-21-13-11-20(12-14-21)30(24(31)18-29-26(32)23-10-6-16-36-23)25(19-7-3-2-4-8-19)27(33)28-17-22-9-5-15-35-22/h2-4,6-8,10-14,16,22,25H,5,9,15,17-18H2,1H3,(H,28,33)(H,29,32).

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

N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).