N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide

C31H35N3O6S2 — CID 98400085

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 98400085) has the molecular formula C31H35N3O6S2 and a molecular weight of 609.77 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 98400085
• Molecular Formula: C31H35N3O6S2
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.20
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: COc1ccc(CCN(Cc2cccs2)C(=O)CN(C[C@H]2CCCO2)S(=O)(=O)c2cccc3cccnc23)cc1OC
• InChI: InChI=1S/C31H35N3O6S2/c1-38-27-13-12-23(19-28(27)39-2)14-16-33(21-26-10-6-18-41-26)30(35)22-34(20-25-9-5-17-40-25)42(36,37)29-11-3-7-24-8-4-15-32-31(24)29/h3-4,6-8,10-13,15,18-19,25H,5,9,14,16-17,20-22H2,1-2H3/t25-/m1/s1
• InChIKey: YRBYWSHENZJISK-RUZDIDTESA-N
• XLogP: 4.75
• TPSA: 98.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 98400085) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(C[C@H]2CCCO2)S(=O)(=O)c2cccc3cccnc23)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is YRBYWSHENZJISK-RUZDIDTESA-N. The full InChI is InChI=1S/C31H35N3O6S2/c1-38-27-13-12-23(19-28(27)39-2)14-16-33(21-26-10-6-18-41-26)30(35)22-34(20-25-9-5-17-40-25)42(36,37)29-11-3-7-24-8-4-15-32-31(24)29/h3-4,6-8,10-13,15,18-19,25H,5,9,14,16-17,20-22H2,1-2H3/t25-/m1/s1.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 609.77 g/mol, XLogP of 4.75, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 98400085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).