acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine

C32H36F2N4O2S — CID 143669710

About acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine

acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine (PubChem CID 143669710) has the molecular formula C32H36F2N4O2S and a molecular weight of 578.73 g/mol. Its IUPAC name is acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine.

Molecular Properties

• Compound Name: acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine
• PubChem CID: 143669710
• Molecular Formula: C32H36F2N4O2S
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.25
• IUPAC Name: acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine
• SMILES: C#C.CN.COc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1C)C1CCCCC1
• InChI: InChI=1S/C29H29F2N3O2S.C2H2.CH5N/c1-17-26-22(30)10-11-23(31)28(26)37-27(17)29(35)34(21-6-4-3-5-7-21)16-20-14-18(8-12-24(20)36-2)19-9-13-25(32)33-15-19;2*1-2/h8-15,21H,3-7,16H2,1-2H3,(H2,32,33);1-2H;2H2,1H3
• InChIKey: IFNCDBOPHPQNLG-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 94.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine?

The IUPAC name of acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine (CID 143669710) is acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine.

What is the SMILES notation for acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine?

The canonical SMILES for acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine is C#C.CN.COc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1C)C1CCCCC1.

What is the InChIKey of acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine?

The InChIKey is IFNCDBOPHPQNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O2S.C2H2.CH5N/c1-17-26-22(30)10-11-23(31)28(26)37-27(17)29(35)34(21-6-4-3-5-7-21)16-20-14-18(8-12-24(20)36-2)19-9-13-25(32)33-15-19;2*1-2/h8-15,21H,3-7,16H2,1-2H3,(H2,32,33);1-2H;2H2,1H3.

What are the key properties of acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine?

acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine has a molecular weight of 578.73 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine is sourced from PubChem (CID 143669710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).