2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C27H29ClN4O2S — CID 5295145

About 2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 5295145) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is 2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 5295145
• Molecular Formula: C27H29ClN4O2S
• Molecular Weight: 509.08 g/mol
• Exact Mass: 508.17
• IUPAC Name: 2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(N)=C(C#N)C2c1cc(CN2CCOCC2)cs1
• InChI: InChI=1S/C27H29ClN4O2S/c1-27(2)12-21-25(22(33)13-27)24(23-10-17(16-35-23)15-31-6-8-34-9-7-31)20(14-29)26(30)32(21)19-5-3-4-18(28)11-19/h3-5,10-11,16,24H,6-9,12-13,15,30H2,1-2H3
• InChIKey: XPFZXTUSGGUGOJ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 82.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.08
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 5295145) is 2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(N)=C(C#N)C2c1cc(CN2CCOCC2)cs1.

What is the InChIKey of 2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is XPFZXTUSGGUGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c1-27(2)12-21-25(22(33)13-27)24(23-10-17(16-35-23)15-31-6-8-34-9-7-31)20(14-29)26(30)32(21)19-5-3-4-18(28)11-19/h3-5,10-11,16,24H,6-9,12-13,15,30H2,1-2H3.

What are the key properties of 2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 509.08 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 5295145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).