(2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide

C27H22FN3O5S2 — CID 129227908

About (2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide

(2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 129227908) has the molecular formula C27H22FN3O5S2 and a molecular weight of 551.62 g/mol. Its IUPAC name is (2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 129227908
• Molecular Formula: C27H22FN3O5S2
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.10
• IUPAC Name: (2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: O=C([C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)c1cccc(F)c1)N(Cc1ccco1)Cc1cccs1
• InChI: InChI=1S/C27H22FN3O5S2/c28-20-5-1-4-19(14-20)26(27(33)31(16-21-6-2-12-36-21)17-22-7-3-13-37-22)30-38(34,35)23-9-10-24-18(15-23)8-11-25(32)29-24/h1-15,26,30H,16-17H2,(H,29,32)/t26-/m0/s1
• InChIKey: FLJPQPYVUKEALA-SANMLTNESA-N
• XLogP: 4.57
• TPSA: 112.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of (2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 129227908) is (2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for (2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for (2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide is O=C([C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)c1cccc(F)c1)N(Cc1ccco1)Cc1cccs1.

What is the InChIKey of (2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is FLJPQPYVUKEALA-SANMLTNESA-N. The full InChI is InChI=1S/C27H22FN3O5S2/c28-20-5-1-4-19(14-20)26(27(33)31(16-21-6-2-12-36-21)17-22-7-3-13-37-22)30-38(34,35)23-9-10-24-18(15-23)8-11-25(32)29-24/h1-15,26,30H,16-17H2,(H,29,32)/t26-/m0/s1.

What are the key properties of (2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?

(2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 551.62 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 129227908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).