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

C29H23N5OS — CID 122689098

IUPACN-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine
SMILESCOc1ccc(C(Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)c2cccnc2)cn1
InChIInChI=1S/C29H23N5OS/c1-18-17-36-26-7-5-19(12-23(18)26)24-13-22(14-25-29(24)32-11-10-31-25)34-28(20-4-3-9-30-15-20)21-6-8-27(35-2)33-16-21/h3-17,28,34H,1-2H3
InChIKeyNYZXLZSJTFDCPL-UHFFFAOYSA-N
MW489.60 g/mol
LogP6.82
Rot. Bonds6

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

N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine (PubChem CID 122689098) has the molecular formula C29H23N5OS and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine.

Molecular Properties

Compound NameN-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine
PubChem CID122689098
Molecular FormulaC29H23N5OS
Molecular Weight489.60 g/mol
Exact Mass489.16
IUPAC NameN-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine
SMILESCOc1ccc(C(Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)c2cccnc2)cn1
InChIInChI=1S/C29H23N5OS/c1-18-17-36-26-7-5-19(12-23(18)26)24-13-22(14-25-29(24)32-11-10-31-25)34-28(20-4-3-9-30-15-20)21-6-8-27(35-2)33-16-21/h3-17,28,34H,1-2H3
InChIKeyNYZXLZSJTFDCPL-UHFFFAOYSA-N
XLogP6.82
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?
The IUPAC name of N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine (CID 122689098) is N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine.
What is the SMILES notation for N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?
The canonical SMILES for N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine is COc1ccc(C(Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)c2cccnc2)cn1.
What is the InChIKey of N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?
The InChIKey is NYZXLZSJTFDCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5OS/c1-18-17-36-26-7-5-19(12-23(18)26)24-13-22(14-25-29(24)32-11-10-31-25)34-28(20-4-3-9-30-15-20)21-6-8-27(35-2)33-16-21/h3-17,28,34H,1-2H3.
What are the key properties of N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?
N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine has a molecular weight of 489.60 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine is sourced from PubChem (CID 122689098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).