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

C26H23N5S — CID 25066843

IUPAC2-[3-[(dimethylamino)methyl]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1c(Nc2c(C#N)cnc3sc(-c4cccc(CN(C)C)c4)cc23)ccc2[nH]ccc12
InChIInChI=1S/C26H23N5S/c1-16-20-9-10-28-23(20)8-7-22(16)30-25-19(13-27)14-29-26-21(25)12-24(32-26)18-6-4-5-17(11-18)15-31(2)3/h4-12,14,28H,15H2,1-3H3,(H,29,30)
InChIKeyCSCOHEYTBLBQMG-UHFFFAOYSA-N
MW437.57 g/mol
LogP6.43
Rot. Bonds5

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

2-[3-[(dimethylamino)methyl]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 25066843) has the molecular formula C26H23N5S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[(dimethylamino)methyl]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID25066843
Molecular FormulaC26H23N5S
Molecular Weight437.57 g/mol
Exact Mass437.17
IUPAC Name2-[3-[(dimethylamino)methyl]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1c(Nc2c(C#N)cnc3sc(-c4cccc(CN(C)C)c4)cc23)ccc2[nH]ccc12
InChIInChI=1S/C26H23N5S/c1-16-20-9-10-28-23(20)8-7-22(16)30-25-19(13-27)14-29-26-21(25)12-24(32-26)18-6-4-5-17(11-18)15-31(2)3/h4-12,14,28H,15H2,1-3H3,(H,29,30)
InChIKeyCSCOHEYTBLBQMG-UHFFFAOYSA-N
XLogP6.43
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 2-[3-[(dimethylamino)methyl]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile (CID 25066843) is 2-[3-[(dimethylamino)methyl]phenyl]-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]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 2-[3-[(dimethylamino)methyl]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile is Cc1c(Nc2c(C#N)cnc3sc(-c4cccc(CN(C)C)c4)cc23)ccc2[nH]ccc12.
What is the InChIKey of 2-[3-[(dimethylamino)methyl]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is CSCOHEYTBLBQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5S/c1-16-20-9-10-28-23(20)8-7-22(16)30-25-19(13-27)14-29-26-21(25)12-24(32-26)18-6-4-5-17(11-18)15-31(2)3/h4-12,14,28H,15H2,1-3H3,(H,29,30).
What are the key properties of 2-[3-[(dimethylamino)methyl]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?
2-[3-[(dimethylamino)methyl]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 437.57 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(dimethylamino)methyl]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 25066843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).