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

C22H19N5OS — CID 44578758

IUPAC(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylprop-2-enamide
SMILESCc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N(C)C)cc23)ccc2[nH]ccc12
InChIInChI=1S/C22H19N5OS/c1-13-16-8-9-24-19(16)6-5-18(13)26-21-14(11-23)12-25-22-17(21)10-15(29-22)4-7-20(28)27(2)3/h4-10,12,24H,1-3H3,(H,25,26)/b7-4+
InChIKeyJELDBBFVVGTYRF-QPJJXVBHSA-N
MW401.50 g/mol
LogP4.80
Rot. Bonds4

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

(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylprop-2-enamide (PubChem CID 44578758) has the molecular formula C22H19N5OS and a molecular weight of 401.50 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,N-dimethylprop-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,N-dimethylprop-2-enamide
PubChem CID44578758
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylprop-2-enamide
SMILESCc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N(C)C)cc23)ccc2[nH]ccc12
InChIInChI=1S/C22H19N5OS/c1-13-16-8-9-24-19(16)6-5-18(13)26-21-14(11-23)12-25-22-17(21)10-15(29-22)4-7-20(28)27(2)3/h4-10,12,24H,1-3H3,(H,25,26)/b7-4+
InChIKeyJELDBBFVVGTYRF-QPJJXVBHSA-N
XLogP4.80
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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,N-dimethylprop-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,N-dimethylprop-2-enamide (CID 44578758) is (E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylprop-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,N-dimethylprop-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,N-dimethylprop-2-enamide is Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N(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,N-dimethylprop-2-enamide?
The InChIKey is JELDBBFVVGTYRF-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-13-16-8-9-24-19(16)6-5-18(13)26-21-14(11-23)12-25-22-17(21)10-15(29-22)4-7-20(28)27(2)3/h4-10,12,24H,1-3H3,(H,25,26)/b7-4+.
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,N-dimethylprop-2-enamide?
(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 401.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 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,N-dimethylprop-2-enamide is sourced from PubChem (CID 44578758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).