8-(3-methyl-1-benzothiophen-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine

C23H18N4O2S2 — CID 122690758

IUPAC8-(3-methyl-1-benzothiophen-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
SMILESCc1csc2ccc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)cc12
InChIInChI=1S/C23H18N4O2S2/c1-14-13-30-21-4-3-15(9-17(14)21)18-10-16(11-19-23(18)26-8-7-25-19)27-20-12-24-6-5-22(20)31(2,28)29/h3-13,27H,1-2H3
InChIKeyCYJRNFFLTBEQSQ-UHFFFAOYSA-N
MW446.56 g/mol
LogP5.36
Rot. Bonds4

About 8-(3-methyl-1-benzothiophen-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine

8-(3-methyl-1-benzothiophen-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine (PubChem CID 122690758) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 8-(3-methyl-1-benzothiophen-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine.

Molecular Properties

Compound Name8-(3-methyl-1-benzothiophen-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
PubChem CID122690758
Molecular FormulaC23H18N4O2S2
Molecular Weight446.56 g/mol
Exact Mass446.09
IUPAC Name8-(3-methyl-1-benzothiophen-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
SMILESCc1csc2ccc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)cc12
InChIInChI=1S/C23H18N4O2S2/c1-14-13-30-21-4-3-15(9-17(14)21)18-10-16(11-19-23(18)26-8-7-25-19)27-20-12-24-6-5-22(20)31(2,28)29/h3-13,27H,1-2H3
InChIKeyCYJRNFFLTBEQSQ-UHFFFAOYSA-N
XLogP5.36
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.36
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-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The IUPAC name of 8-(3-methyl-1-benzothiophen-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine (CID 122690758) is 8-(3-methyl-1-benzothiophen-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine.
What is the SMILES notation for 8-(3-methyl-1-benzothiophen-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The canonical SMILES for 8-(3-methyl-1-benzothiophen-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine is Cc1csc2ccc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)cc12.
What is the InChIKey of 8-(3-methyl-1-benzothiophen-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The InChIKey is CYJRNFFLTBEQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-14-13-30-21-4-3-15(9-17(14)21)18-10-16(11-19-23(18)26-8-7-25-19)27-20-12-24-6-5-22(20)31(2,28)29/h3-13,27H,1-2H3.
What are the key properties of 8-(3-methyl-1-benzothiophen-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
8-(3-methyl-1-benzothiophen-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine has a molecular weight of 446.56 g/mol, XLogP of 5.36, 4 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-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine is sourced from PubChem (CID 122690758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).