4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide

C26H21N5OS — CID 154267239

IUPAC4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide
SMILESCc1c(Nc2c(C#N)cnc3sc(-c4ccc(C(=O)N(C)C)cc4)cc23)ccc2[nH]ccc12
InChIInChI=1S/C26H21N5OS/c1-15-19-10-11-28-22(19)9-8-21(15)30-24-18(13-27)14-29-25-20(24)12-23(33-25)16-4-6-17(7-5-16)26(32)31(2)3/h4-12,14,28H,1-3H3,(H,29,30)
InChIKeyPDQIRNBWHNFQPX-UHFFFAOYSA-N
MW451.56 g/mol
LogP6.07
Rot. Bonds4

About 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide

4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide (PubChem CID 154267239) has the molecular formula C26H21N5OS and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide
PubChem CID154267239
Molecular FormulaC26H21N5OS
Molecular Weight451.56 g/mol
Exact Mass451.15
IUPAC Name4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide
SMILESCc1c(Nc2c(C#N)cnc3sc(-c4ccc(C(=O)N(C)C)cc4)cc23)ccc2[nH]ccc12
InChIInChI=1S/C26H21N5OS/c1-15-19-10-11-28-22(19)9-8-21(15)30-24-18(13-27)14-29-25-20(24)12-23(33-25)16-4-6-17(7-5-16)26(32)31(2)3/h4-12,14,28H,1-3H3,(H,29,30)
InChIKeyPDQIRNBWHNFQPX-UHFFFAOYSA-N
XLogP6.07
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide (CID 154267239) is 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide is Cc1c(Nc2c(C#N)cnc3sc(-c4ccc(C(=O)N(C)C)cc4)cc23)ccc2[nH]ccc12.
What is the InChIKey of 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is PDQIRNBWHNFQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5OS/c1-15-19-10-11-28-22(19)9-8-21(15)30-24-18(13-27)14-29-25-20(24)12-23(33-25)16-4-6-17(7-5-16)26(32)31(2)3/h4-12,14,28H,1-3H3,(H,29,30).
What are the key properties of 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide?
4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 451.56 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 154267239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).