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

C27H22N6S — CID 122689292

IUPAC8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine
SMILESCc1csc2ccc(-c3cc(NC(c4cccnc4)c4cncn4C)cc4nccnc34)cc12
InChIInChI=1S/C27H22N6S/c1-17-15-34-25-6-5-18(10-21(17)25)22-11-20(12-23-27(22)31-9-8-30-23)32-26(19-4-3-7-28-13-19)24-14-29-16-33(24)2/h3-16,26,32H,1-2H3
InChIKeyQRFKZFKTKDQUDG-UHFFFAOYSA-N
MW462.58 g/mol
LogP6.15
Rot. Bonds5

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

8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine (PubChem CID 122689292) has the molecular formula C27H22N6S and a molecular weight of 462.58 g/mol. Its IUPAC name is 8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine.

Molecular Properties

Compound Name8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine
PubChem CID122689292
Molecular FormulaC27H22N6S
Molecular Weight462.58 g/mol
Exact Mass462.16
IUPAC Name8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine
SMILESCc1csc2ccc(-c3cc(NC(c4cccnc4)c4cncn4C)cc4nccnc34)cc12
InChIInChI=1S/C27H22N6S/c1-17-15-34-25-6-5-18(10-21(17)25)22-11-20(12-23-27(22)31-9-8-30-23)32-26(19-4-3-7-28-13-19)24-14-29-16-33(24)2/h3-16,26,32H,1-2H3
InChIKeyQRFKZFKTKDQUDG-UHFFFAOYSA-N
XLogP6.15
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine?
The IUPAC name of 8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine (CID 122689292) is 8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine.
What is the SMILES notation for 8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine?
The canonical SMILES for 8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine is Cc1csc2ccc(-c3cc(NC(c4cccnc4)c4cncn4C)cc4nccnc34)cc12.
What is the InChIKey of 8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine?
The InChIKey is QRFKZFKTKDQUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6S/c1-17-15-34-25-6-5-18(10-21(17)25)22-11-20(12-23-27(22)31-9-8-30-23)32-26(19-4-3-7-28-13-19)24-14-29-16-33(24)2/h3-16,26,32H,1-2H3.
What are the key properties of 8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine?
8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine has a molecular weight of 462.58 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine is sourced from PubChem (CID 122689292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).