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

C25H21Cl2N3O4S — CID 3699271

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

2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 3699271) has the molecular formula C25H21Cl2N3O4S and a molecular weight of 530.43 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
• PubChem CID: 3699271
• Molecular Formula: C25H21Cl2N3O4S
• Molecular Weight: 530.43 g/mol
• Exact Mass: 529.06
• IUPAC Name: 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
• SMILES: COc1cc(C2C(C#N)=C(SCC(=O)Nc3cc(Cl)cc(Cl)c3)NC3=C2C(=O)CCC3)ccc1O
• InChI: InChI=1S/C25H21Cl2N3O4S/c1-34-21-7-13(5-6-19(21)31)23-17(11-28)25(30-18-3-2-4-20(32)24(18)23)35-12-22(33)29-16-9-14(26)8-15(27)10-16/h5-10,23,30-31H,2-4,12H2,1H3,(H,29,33)
• InChIKey: NPWUJCYBYKHCQD-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide (CID 3699271) is 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide.

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

The canonical SMILES for 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide is COc1cc(C2C(C#N)=C(SCC(=O)Nc3cc(Cl)cc(Cl)c3)NC3=C2C(=O)CCC3)ccc1O.

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

The InChIKey is NPWUJCYBYKHCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O4S/c1-34-21-7-13(5-6-19(21)31)23-17(11-28)25(30-18-3-2-4-20(32)24(18)23)35-12-22(33)29-16-9-14(26)8-15(27)10-16/h5-10,23,30-31H,2-4,12H2,1H3,(H,29,33).

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

2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 530.43 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 3699271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).