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

C23H21N3O3S2 — CID 1391203

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

2-[[(4R)-3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 1391203) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[[(4R)-3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(4R)-3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 1391203
• Molecular Formula: C23H21N3O3S2
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.10
• IUPAC Name: 2-[[(4R)-3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3cccs3)C3=C(CCCC3=O)N2)cc1
• InChI: InChI=1S/C23H21N3O3S2/c1-29-15-9-7-14(8-10-15)25-20(28)13-31-23-16(12-24)21(19-6-3-11-30-19)22-17(26-23)4-2-5-18(22)27/h3,6-11,21,26H,2,4-5,13H2,1H3,(H,25,28)/t21-/m1/s1
• InChIKey: HQHHCNSXKXGDHA-OAQYLSRUSA-N
• XLogP: 4.56
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[(4R)-3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 1391203) is 2-[[(4R)-3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[(4R)-3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3cccs3)C3=C(CCCC3=O)N2)cc1.

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

The InChIKey is HQHHCNSXKXGDHA-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-29-15-9-7-14(8-10-15)25-20(28)13-31-23-16(12-24)21(19-6-3-11-30-19)22-17(26-23)4-2-5-18(22)27/h3,6-11,21,26H,2,4-5,13H2,1H3,(H,25,28)/t21-/m1/s1.

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

2-[[(4R)-3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 451.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1391203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).