ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate

C29H31N3O6S2 — CID 163523504

About ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate

ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate (PubChem CID 163523504) has the molecular formula C29H31N3O6S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate
• PubChem CID: 163523504
• Molecular Formula: C29H31N3O6S2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.17
• IUPAC Name: ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate
• SMILES: C=C1C=Cc2cc(S(=O)(=O)N[C@@H](C(=O)N(CC(=O)OCC)Cc3cccs3)c3ccccc3OC)c(C)cc2N1
• InChI: InChI=1S/C29H31N3O6S2/c1-5-38-27(33)18-32(17-22-9-8-14-39-22)29(34)28(23-10-6-7-11-25(23)37-4)31-40(35,36)26-16-21-13-12-20(3)30-24(21)15-19(26)2/h6-16,28,30-31H,3,5,17-18H2,1-2,4H3/t28-/m1/s1
• InChIKey: SSZPSNAJQVNNLW-MUUNZHRXSA-N
• XLogP: 4.63
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate?

The IUPAC name of ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate (CID 163523504) is ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate.

What is the SMILES notation for ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate?

The canonical SMILES for ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate is C=C1C=Cc2cc(S(=O)(=O)N[C@@H](C(=O)N(CC(=O)OCC)Cc3cccs3)c3ccccc3OC)c(C)cc2N1.

What is the InChIKey of ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate?

The InChIKey is SSZPSNAJQVNNLW-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H31N3O6S2/c1-5-38-27(33)18-32(17-22-9-8-14-39-22)29(34)28(23-10-6-7-11-25(23)37-4)31-40(35,36)26-16-21-13-12-20(3)30-24(21)15-19(26)2/h6-16,28,30-31H,3,5,17-18H2,1-2,4H3/t28-/m1/s1.

What are the key properties of ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate?

ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate has a molecular weight of 581.72 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R)-2-(2-methoxyphenyl)-2-[(7-methyl-2-methylidene-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetate is sourced from PubChem (CID 163523504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).