ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate

C32H35N3O9S2 — CID 146425424

About ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate

ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate (PubChem CID 146425424) has the molecular formula C32H35N3O9S2 and a molecular weight of 669.78 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate
• PubChem CID: 146425424
• Molecular Formula: C32H35N3O9S2
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.18
• IUPAC Name: ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate
• SMILES: CCOC(=O)CCCOc1ccccc1C(NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)OCC)Cc1cccs1
• InChI: InChI=1S/C32H35N3O9S2/c1-3-42-29(37)12-7-17-44-27-11-6-5-10-25(27)31(32(39)35(21-30(38)43-4-2)20-23-9-8-18-45-23)34-46(40,41)24-14-15-26-22(19-24)13-16-28(36)33-26/h5-6,8-11,13-16,18-19,31,34H,3-4,7,12,17,20-21H2,1-2H3,(H,33,36)
• InChIKey: HKXREAYAGCIJNB-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 161.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate?

The IUPAC name of ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate (CID 146425424) is ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate.

What is the SMILES notation for ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate?

The canonical SMILES for ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccccc1C(NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)OCC)Cc1cccs1.

What is the InChIKey of ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate?

The InChIKey is HKXREAYAGCIJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O9S2/c1-3-42-29(37)12-7-17-44-27-11-6-5-10-25(27)31(32(39)35(21-30(38)43-4-2)20-23-9-8-18-45-23)34-46(40,41)24-14-15-26-22(19-24)13-16-28(36)33-26/h5-6,8-11,13-16,18-19,31,34H,3-4,7,12,17,20-21H2,1-2H3,(H,33,36).

What are the key properties of ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate?

ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate has a molecular weight of 669.78 g/mol, XLogP of 3.92, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate is sourced from PubChem (CID 146425424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).