2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine

C24H26N2S2 — CID 144794665

IUPAC2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine
SMILESCC1=C(c2ccc3sccc3c2)SC=C(Cc2cc(C)c(CCN)cc2C)N1
InChIInChI=1S/C24H26N2S2/c1-15-11-21(16(2)10-18(15)6-8-25)13-22-14-28-24(17(3)26-22)20-4-5-23-19(12-20)7-9-27-23/h4-5,7,9-12,14,26H,6,8,13,25H2,1-3H3
InChIKeyHBUPIVFWZJWVTF-UHFFFAOYSA-N
MW406.62 g/mol
LogP6.13
Rot. Bonds5

About 2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine

2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine (PubChem CID 144794665) has the molecular formula C24H26N2S2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine
PubChem CID144794665
Molecular FormulaC24H26N2S2
Molecular Weight406.62 g/mol
Exact Mass406.15
IUPAC Name2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine
SMILESCC1=C(c2ccc3sccc3c2)SC=C(Cc2cc(C)c(CCN)cc2C)N1
InChIInChI=1S/C24H26N2S2/c1-15-11-21(16(2)10-18(15)6-8-25)13-22-14-28-24(17(3)26-22)20-4-5-23-19(12-20)7-9-27-23/h4-5,7,9-12,14,26H,6,8,13,25H2,1-3H3
InChIKeyHBUPIVFWZJWVTF-UHFFFAOYSA-N
XLogP6.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.62
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine?
The IUPAC name of 2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine (CID 144794665) is 2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine.
What is the SMILES notation for 2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine?
The canonical SMILES for 2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine is CC1=C(c2ccc3sccc3c2)SC=C(Cc2cc(C)c(CCN)cc2C)N1.
What is the InChIKey of 2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine?
The InChIKey is HBUPIVFWZJWVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2S2/c1-15-11-21(16(2)10-18(15)6-8-25)13-22-14-28-24(17(3)26-22)20-4-5-23-19(12-20)7-9-27-23/h4-5,7,9-12,14,26H,6,8,13,25H2,1-3H3.
What are the key properties of 2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine?
2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine has a molecular weight of 406.62 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(1-benzothiophen-5-yl)-5-methyl-4H-1,4-thiazin-3-yl]methyl]-2,5-dimethylphenyl]ethanamine is sourced from PubChem (CID 144794665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).