N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide

C23H20BrN3O3S — CID 1391653

About N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide (PubChem CID 1391653) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
• PubChem CID: 1391653
• Molecular Formula: C23H20BrN3O3S
• Molecular Weight: 498.40 g/mol
• Exact Mass: 497.04
• IUPAC Name: N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3)NC3=C2C(=O)CCC3)o1
• InChI: InChI=1S/C23H20BrN3O3S/c1-13-5-10-19(30-13)21-16(11-25)23(27-17-3-2-4-18(28)22(17)21)31-12-20(29)26-15-8-6-14(24)7-9-15/h5-10,21,27H,2-4,12H2,1H3,(H,26,29)/t21-/m1/s1
• InChIKey: PQAOKSFLELQGLF-OAQYLSRUSA-N
• XLogP: 5.15
• TPSA: 95.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.40
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide (CID 1391653) is N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide is Cc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3)NC3=C2C(=O)CCC3)o1.

What is the InChIKey of N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?

The InChIKey is PQAOKSFLELQGLF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-13-5-10-19(30-13)21-16(11-25)23(27-17-3-2-4-18(28)22(17)21)31-12-20(29)26-15-8-6-14(24)7-9-15/h5-10,21,27H,2-4,12H2,1H3,(H,26,29)/t21-/m1/s1.

What are the key properties of N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?

N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide has a molecular weight of 498.40 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1391653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).