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

C27H25N5OS — CID 44570849

IUPAC2-[3-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1c(CN(C)C)cccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIInChI=1S/C27H25N5OS/c1-16-19-10-11-29-23(19)9-8-22(16)31-25-18(13-28)14-30-27-21(25)12-24(34-27)20-7-5-6-17(15-32(2)3)26(20)33-4/h5-12,14,29H,15H2,1-4H3,(H,30,31)
InChIKeyZBGKNKIERAXNKR-UHFFFAOYSA-N
MW467.60 g/mol
LogP6.44
Rot. Bonds6

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

2-[3-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 44570849) has the molecular formula C27H25N5OS and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID44570849
Molecular FormulaC27H25N5OS
Molecular Weight467.60 g/mol
Exact Mass467.18
IUPAC Name2-[3-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1c(CN(C)C)cccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIInChI=1S/C27H25N5OS/c1-16-19-10-11-29-23(19)9-8-22(16)31-25-18(13-28)14-30-27-21(25)12-24(34-27)20-7-5-6-17(15-32(2)3)26(20)33-4/h5-12,14,29H,15H2,1-4H3,(H,30,31)
InChIKeyZBGKNKIERAXNKR-UHFFFAOYSA-N
XLogP6.44
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 2-[3-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile (CID 44570849) is 2-[3-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 2-[3-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 2-[3-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile is COc1c(CN(C)C)cccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1.
What is the InChIKey of 2-[3-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is ZBGKNKIERAXNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5OS/c1-16-19-10-11-29-23(19)9-8-22(16)31-25-18(13-28)14-30-27-21(25)12-24(34-27)20-7-5-6-17(15-32(2)3)26(20)33-4/h5-12,14,29H,15H2,1-4H3,(H,30,31).
What are the key properties of 2-[3-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?
2-[3-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 467.60 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 44570849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).