N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine

C27H23N7OS — CID 122689083

About N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine

N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine (PubChem CID 122689083) has the molecular formula C27H23N7OS and a molecular weight of 493.60 g/mol. Its IUPAC name is N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine.

Molecular Properties

• Compound Name: N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine
• PubChem CID: 122689083
• Molecular Formula: C27H23N7OS
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.17
• IUPAC Name: N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine
• SMILES: COc1ccc(C(Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1
• InChI: InChI=1S/C27H23N7OS/c1-16-15-36-24-6-4-17(10-20(16)24)21-11-19(12-22-27(21)29-9-8-28-22)32-26(23-14-31-33-34(23)2)18-5-7-25(35-3)30-13-18/h4-15,26,32H,1-3H3
• InChIKey: FZDSNKBGDZNFMH-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?

The IUPAC name of N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine (CID 122689083) is N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine.

What is the SMILES notation for N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?

The canonical SMILES for N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine is COc1ccc(C(Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1.

What is the InChIKey of N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?

The InChIKey is FZDSNKBGDZNFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7OS/c1-16-15-36-24-6-4-17(10-20(16)24)21-11-19(12-22-27(21)29-9-8-28-22)32-26(23-14-31-33-34(23)2)18-5-7-25(35-3)30-13-18/h4-15,26,32H,1-3H3.

What are the key properties of N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?

N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine has a molecular weight of 493.60 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine is sourced from PubChem (CID 122689083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).