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

C28H24N6OS — CID 122689089

IUPACN-[(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine
SMILESCOc1ccc(C(Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)c2cncn2C)cn1
InChIInChI=1S/C28H24N6OS/c1-17-15-36-25-6-4-18(10-21(17)25)22-11-20(12-23-28(22)31-9-8-30-23)33-27(24-14-29-16-34(24)2)19-5-7-26(35-3)32-13-19/h4-16,27,33H,1-3H3
InChIKeyBIDLROYHTMGTHG-UHFFFAOYSA-N
MW492.61 g/mol
LogP6.16
Rot. Bonds6

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

N-[(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine (PubChem CID 122689089) has the molecular formula C28H24N6OS and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine.

Molecular Properties

Compound NameN-[(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine
PubChem CID122689089
Molecular FormulaC28H24N6OS
Molecular Weight492.61 g/mol
Exact Mass492.17
IUPAC NameN-[(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine
SMILESCOc1ccc(C(Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)c2cncn2C)cn1
InChIInChI=1S/C28H24N6OS/c1-17-15-36-25-6-4-18(10-21(17)25)22-11-20(12-23-28(22)31-9-8-30-23)33-27(24-14-29-16-34(24)2)19-5-7-26(35-3)32-13-19/h4-16,27,33H,1-3H3
InChIKeyBIDLROYHTMGTHG-UHFFFAOYSA-N
XLogP6.16
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?
The IUPAC name of N-[(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine (CID 122689089) is N-[(6-methoxy-3-pyridinyl)-(3-methylimidazol-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-methylimidazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?
The canonical SMILES for N-[(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine is COc1ccc(C(Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)c2cncn2C)cn1.
What is the InChIKey of N-[(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?
The InChIKey is BIDLROYHTMGTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6OS/c1-17-15-36-25-6-4-18(10-21(17)25)22-11-20(12-23-28(22)31-9-8-30-23)33-27(24-14-29-16-34(24)2)19-5-7-26(35-3)32-13-19/h4-16,27,33H,1-3H3.
What are the key properties of N-[(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?
N-[(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine has a molecular weight of 492.61 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine is sourced from PubChem (CID 122689089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).