2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C28H28N4O2S — CID 3863202

About 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3863202) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 3863202
• Molecular Formula: C28H28N4O2S
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.19
• IUPAC Name: 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: COc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C28H28N4O2S/c1-28(2)12-21-25(22(33)13-28)24(16-8-10-17(34-3)11-9-16)20(15-30)26(31)32(21)27-19(14-29)18-6-4-5-7-23(18)35-27/h8-11,24H,4-7,12-13,31H2,1-3H3
• InChIKey: PUYBITHZOHIIHC-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 103.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3863202) is 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1.

What is the InChIKey of 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is PUYBITHZOHIIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-28(2)12-21-25(22(33)13-28)24(16-8-10-17(34-3)11-9-16)20(15-30)26(31)32(21)27-19(14-29)18-6-4-5-7-23(18)35-27/h8-11,24H,4-7,12-13,31H2,1-3H3.

What are the key properties of 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 484.63 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3863202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).