2-amino-1-(3-chlorophenyl)-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C26H27ClN4O2S — CID 5300672

About 2-amino-1-(3-chlorophenyl)-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(3-chlorophenyl)-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5300672) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is 2-amino-1-(3-chlorophenyl)-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(3-chlorophenyl)-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 5300672
• Molecular Formula: C26H27ClN4O2S
• Molecular Weight: 495.05 g/mol
• Exact Mass: 494.15
• IUPAC Name: 2-amino-1-(3-chlorophenyl)-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1sc(C2C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1CN1CCOCC1
• InChI: InChI=1S/C26H27ClN4O2S/c1-16-17(15-30-8-10-33-11-9-30)12-23(34-16)24-20(14-28)26(29)31(19-5-2-4-18(27)13-19)21-6-3-7-22(32)25(21)24/h2,4-5,12-13,24H,3,6-11,15,29H2,1H3
• InChIKey: KEGXGFXUBRNWFL-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 82.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.05
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-(3-chlorophenyl)-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 5300672) is 2-amino-1-(3-chlorophenyl)-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-1-(3-chlorophenyl)-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1sc(C2C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1CN1CCOCC1.

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

The InChIKey is KEGXGFXUBRNWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-16-17(15-30-8-10-33-11-9-30)12-23(34-16)24-20(14-28)26(29)31(19-5-2-4-18(27)13-19)21-6-3-7-22(32)25(21)24/h2,4-5,12-13,24H,3,6-11,15,29H2,1H3.

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

2-amino-1-(3-chlorophenyl)-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 495.05 g/mol, XLogP of 4.85, 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)-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5300672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).