N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide

C30H31FN2O4S — CID 3456774

About N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide (PubChem CID 3456774) has the molecular formula C30H31FN2O4S and a molecular weight of 534.65 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
• PubChem CID: 3456774
• Molecular Formula: C30H31FN2O4S
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.20
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
• SMILES: CC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)Cc1cccs1
• InChI: InChI=1S/C30H31FN2O4S/c1-21(2)13-14-32(28(34)16-25-6-5-15-38-25)19-29(35)33(17-22-9-11-24(31)12-10-22)18-23-20-37-27-8-4-3-7-26(27)30(23)36/h3-12,15,20-21H,13-14,16-19H2,1-2H3
• InChIKey: RKRFZFQZCZDJFT-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 70.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide (CID 3456774) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide is CC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)Cc1cccs1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?

The InChIKey is RKRFZFQZCZDJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O4S/c1-21(2)13-14-32(28(34)16-25-6-5-15-38-25)19-29(35)33(17-22-9-11-24(31)12-10-22)18-23-20-37-27-8-4-3-7-26(27)30(23)36/h3-12,15,20-21H,13-14,16-19H2,1-2H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide has a molecular weight of 534.65 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3456774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).