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

C25H26N6OS — CID 44578839

IUPAC(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-N-methylprop-2-enamide
SMILESCc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N(C)CCN(C)C)cc23)ccc2[nH]ccc12
InChIInChI=1S/C25H26N6OS/c1-16-19-9-10-27-22(19)7-6-21(16)29-24-17(14-26)15-28-25-20(24)13-18(33-25)5-8-23(32)31(4)12-11-30(2)3/h5-10,13,15,27H,11-12H2,1-4H3,(H,28,29)/b8-5+
InChIKeyRLJSCSODGXVAEX-VMPITWQZSA-N
MW458.59 g/mol
LogP4.73
Rot. Bonds7

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

(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-N-methylprop-2-enamide (PubChem CID 44578839) has the molecular formula C25H26N6OS and a molecular weight of 458.59 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-[2-(dimethylamino)ethyl]-N-methylprop-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-[2-(dimethylamino)ethyl]-N-methylprop-2-enamide
PubChem CID44578839
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC Name(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-N-methylprop-2-enamide
SMILESCc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N(C)CCN(C)C)cc23)ccc2[nH]ccc12
InChIInChI=1S/C25H26N6OS/c1-16-19-9-10-27-22(19)7-6-21(16)29-24-17(14-26)15-28-25-20(24)13-18(33-25)5-8-23(32)31(4)12-11-30(2)3/h5-10,13,15,27H,11-12H2,1-4H3,(H,28,29)/b8-5+
InChIKeyRLJSCSODGXVAEX-VMPITWQZSA-N
XLogP4.73
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-N-methylprop-2-enamide with MolForge

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Related Compounds

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
2-(3-((Dimethylamino)methyl)phenyl)-4-((4-methyl-1H-indol-5-YL)amino)thieno[2,3-B]pyridine-5-carbonitrile
CID 25066843

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-[2-(dimethylamino)ethyl]-N-methylprop-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-[2-(dimethylamino)ethyl]-N-methylprop-2-enamide (CID 44578839) is (E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-N-methylprop-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-[2-(dimethylamino)ethyl]-N-methylprop-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-[2-(dimethylamino)ethyl]-N-methylprop-2-enamide is Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N(C)CCN(C)C)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-[2-(dimethylamino)ethyl]-N-methylprop-2-enamide?
The InChIKey is RLJSCSODGXVAEX-VMPITWQZSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-16-19-9-10-27-22(19)7-6-21(16)29-24-17(14-26)15-28-25-20(24)13-18(33-25)5-8-23(32)31(4)12-11-30(2)3/h5-10,13,15,27H,11-12H2,1-4H3,(H,28,29)/b8-5+.
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-[2-(dimethylamino)ethyl]-N-methylprop-2-enamide?
(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-N-methylprop-2-enamide has a molecular weight of 458.59 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[2-(dimethylamino)ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 44578839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).