N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide

C30H32N2O4S — CID 4059590

About N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide (PubChem CID 4059590) has the molecular formula C30H32N2O4S and a molecular weight of 516.66 g/mol. Its IUPAC name is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
• PubChem CID: 4059590
• Molecular Formula: C30H32N2O4S
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.21
• IUPAC Name: N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
• SMILES: Cc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(CCC(C)C)C(=O)c3cccs3)c(=O)c2c1
• InChI: InChI=1S/C30H32N2O4S/c1-21(2)13-14-31(30(35)27-10-7-15-37-27)19-28(33)32(17-23-8-5-4-6-9-23)18-24-20-36-26-12-11-22(3)16-25(26)29(24)34/h4-12,15-16,20-21H,13-14,17-19H2,1-3H3
• InChIKey: BNRUNPHQNLURTL-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 70.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide?

The IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide (CID 4059590) is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide?

The canonical SMILES for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide is Cc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(CCC(C)C)C(=O)c3cccs3)c(=O)c2c1.

What is the InChIKey of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide?

The InChIKey is BNRUNPHQNLURTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4S/c1-21(2)13-14-31(30(35)27-10-7-15-37-27)19-28(33)32(17-23-8-5-4-6-9-23)18-24-20-36-26-12-11-22(3)16-25(26)29(24)34/h4-12,15-16,20-21H,13-14,17-19H2,1-3H3.

What are the key properties of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide?

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide has a molecular weight of 516.66 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide is sourced from PubChem (CID 4059590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).