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

C24H21N3O4S — CID 3784869

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

N-(3-acetylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide (PubChem CID 3784869) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
• PubChem CID: 3784869
• Molecular Formula: C24H21N3O4S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.13
• IUPAC Name: N-(3-acetylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)c1
• InChI: InChI=1S/C24H21N3O4S/c1-14(28)15-5-2-6-16(11-15)26-21(30)13-32-24-17(12-25)22(20-9-4-10-31-20)23-18(27-24)7-3-8-19(23)29/h2,4-6,9-11,22,27H,3,7-8,13H2,1H3,(H,26,30)
• InChIKey: LQATZLXZOSIQKC-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 112.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-acetylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide (CID 3784869) is N-(3-acetylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-acetylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)c1.

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

The InChIKey is LQATZLXZOSIQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-14(28)15-5-2-6-16(11-15)26-21(30)13-32-24-17(12-25)22(20-9-4-10-31-20)23-18(27-24)7-3-8-19(23)29/h2,4-6,9-11,22,27H,3,7-8,13H2,1H3,(H,26,30).

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

N-(3-acetylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide has a molecular weight of 447.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3784869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).