N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide

C31H32Cl2N4OS — CID 91115111

About N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide

N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 91115111) has the molecular formula C31H32Cl2N4OS and a molecular weight of 579.60 g/mol. Its IUPAC name is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 91115111
• Molecular Formula: C31H32Cl2N4OS
• Molecular Weight: 579.60 g/mol
• Exact Mass: 578.17
• IUPAC Name: N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide
• SMILES: CC(C)Cc1cc(-c2sc(C3=NCCCCC3C)c(-c3ccc(Cl)cc3Cl)c2C#N)cc(NC(=O)C2CC2)n1
• InChI: InChI=1S/C31H32Cl2N4OS/c1-17(2)12-22-13-20(14-26(36-22)37-31(38)19-7-8-19)29-24(16-34)27(23-10-9-21(32)15-25(23)33)30(39-29)28-18(3)6-4-5-11-35-28/h9-10,13-15,17-19H,4-8,11-12H2,1-3H3,(H,36,37,38)
• InChIKey: UVEOIVZTUZIUAV-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 78.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide (CID 91115111) is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide is CC(C)Cc1cc(-c2sc(C3=NCCCCC3C)c(-c3ccc(Cl)cc3Cl)c2C#N)cc(NC(=O)C2CC2)n1.

What is the InChIKey of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide?

The InChIKey is UVEOIVZTUZIUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4OS/c1-17(2)12-22-13-20(14-26(36-22)37-31(38)19-7-8-19)29-24(16-34)27(23-10-9-21(32)15-25(23)33)30(39-29)28-18(3)6-4-5-11-35-28/h9-10,13-15,17-19H,4-8,11-12H2,1-3H3,(H,36,37,38).

What are the key properties of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide?

N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 579.60 g/mol, XLogP of 8.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(6-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)thiophen-2-yl]-6-(2-methylpropyl)-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 91115111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).