2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile

C27H25N5S — CID 44570848

IUPAC2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIInChI=1S/C27H25N5S/c1-16-5-6-18(15-32(3)4)11-21(16)25-12-22-26(19(13-28)14-30-27(22)33-25)31-23-7-8-24-20(17(23)2)9-10-29-24/h5-12,14,29H,15H2,1-4H3,(H,30,31)
InChIKeyJJFJVIQFBDEVSN-UHFFFAOYSA-N
MW451.60 g/mol
LogP6.74
Rot. Bonds5

About 2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile

2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 44570848) has the molecular formula C27H25N5S and a molecular weight of 451.60 g/mol. Its IUPAC name is 2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID44570848
Molecular FormulaC27H25N5S
Molecular Weight451.60 g/mol
Exact Mass451.18
IUPAC Name2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIInChI=1S/C27H25N5S/c1-16-5-6-18(15-32(3)4)11-21(16)25-12-22-26(19(13-28)14-30-27(22)33-25)31-23-7-8-24-20(17(23)2)9-10-29-24/h5-12,14,29H,15H2,1-4H3,(H,30,31)
InChIKeyJJFJVIQFBDEVSN-UHFFFAOYSA-N
XLogP6.74
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile (CID 44570848) is 2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile is Cc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1.
What is the InChIKey of 2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is JJFJVIQFBDEVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5S/c1-16-5-6-18(15-32(3)4)11-21(16)25-12-22-26(19(13-28)14-30-27(22)33-25)31-23-7-8-24-20(17(23)2)9-10-29-24/h5-12,14,29H,15H2,1-4H3,(H,30,31).
What are the key properties of 2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?
2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 451.60 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 44570848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).