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

C26H19N5OS — CID 44578815

IUPAC(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide
SMILESCc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)Nc4ccccc4)cc23)ccc2[nH]ccc12
InChIInChI=1S/C26H19N5OS/c1-16-20-11-12-28-23(20)9-8-22(16)31-25-17(14-27)15-29-26-21(25)13-19(33-26)7-10-24(32)30-18-5-3-2-4-6-18/h2-13,15,28H,1H3,(H,29,31)(H,30,32)/b10-7+
InChIKeyQQVBBJUQEBYOFD-JXMROGBWSA-N
MW449.54 g/mol
LogP6.35
Rot. Bonds5

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

(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide (PubChem CID 44578815) has the molecular formula C26H19N5OS and a molecular weight of 449.54 g/mol. Its IUPAC name is (E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide
PubChem CID44578815
Molecular FormulaC26H19N5OS
Molecular Weight449.54 g/mol
Exact Mass449.13
IUPAC Name(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide
SMILESCc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)Nc4ccccc4)cc23)ccc2[nH]ccc12
InChIInChI=1S/C26H19N5OS/c1-16-20-11-12-28-23(20)9-8-22(16)31-25-17(14-27)15-29-26-21(25)13-19(33-26)7-10-24(32)30-18-5-3-2-4-6-18/h2-13,15,28H,1H3,(H,29,31)(H,30,32)/b10-7+
InChIKeyQQVBBJUQEBYOFD-JXMROGBWSA-N
XLogP6.35
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-{4-[7-(1H-Indol-5-ylamino)-thieno[3,2-b]pyridin-2-yl]-benzyl}-piperidine-4-carboxylic acid amide
CID 44317138
4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpiperazin-1-yl)methyl)benzo[b]thiophen-2-yl)nicotinonitrile
CID 45485797
2-[3-[(dimethylamino)methyl]phenyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
CID 16123360
4-(1H-indol-5-ylamino)-2-{3-[(4-methylpiperazin-1-yl)methyl]phenyl}thieno[2,3-b]pyridine-5-carbonitrile
CID 16123362
4-[(4-ethyl-1H-indol-5-yl)amino]-2-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 16123589
4-[(4-methyl-1H-indol-5-yl)amino]-2-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 16123704
2-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
CID 16123707
4-(1H-indol-5-ylamino)-2-[4-(morpholin-4-ylmethyl)phenyl]thieno[2,3-b]pyridine-5-carbonitrile
CID 16123709
2-(2-((dimethylamino)methyl)phenyl)-4-(4-methyl-1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
CID 16124248
2-(4-((dimethylamino)methyl)phenyl)-4-(4-methyl-1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
CID 16124345
N-(2-{4-[7-(1H-Indol-5-ylamino)-thieno[3,2-b]pyridin-2-yl]-benzylamino}-ethyl)-acetamide
CID 18382993
4-(4-methyl-1H-indol-5-ylamino)-2-(3-oxo-3-(pyrrolidin-1-yl)prop-1-enyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 24766030

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide (CID 44578815) is (E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide is Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)Nc4ccccc4)cc23)ccc2[nH]ccc12.
What is the InChIKey of (E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide?
The InChIKey is QQVBBJUQEBYOFD-JXMROGBWSA-N. The full InChI is InChI=1S/C26H19N5OS/c1-16-20-11-12-28-23(20)9-8-22(16)31-25-17(14-27)15-29-26-21(25)13-19(33-26)7-10-24(32)30-18-5-3-2-4-6-18/h2-13,15,28H,1H3,(H,29,31)(H,30,32)/b10-7+.
What are the key properties of (E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide?
(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide has a molecular weight of 449.54 g/mol, XLogP of 6.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide is sourced from PubChem (CID 44578815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).