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

C22H19N5OS — CID 44578814

IUPAC(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-ethylprop-2-enamide
SMILESCCNC(=O)/C=C/c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIInChI=1S/C22H19N5OS/c1-3-24-20(28)7-4-15-10-17-21(14(11-23)12-26-22(17)29-15)27-18-5-6-19-16(13(18)2)8-9-25-19/h4-10,12,25H,3H2,1-2H3,(H,24,28)(H,26,27)/b7-4+
InChIKeyYROCVAOLJXRFKK-QPJJXVBHSA-N
MW401.50 g/mol
LogP4.85
Rot. Bonds5

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

(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-ethylprop-2-enamide (PubChem CID 44578814) 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-ethylprop-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-ethylprop-2-enamide
PubChem CID44578814
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-ethylprop-2-enamide
SMILESCCNC(=O)/C=C/c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIInChI=1S/C22H19N5OS/c1-3-24-20(28)7-4-15-10-17-21(14(11-23)12-26-22(17)29-15)27-18-5-6-19-16(13(18)2)8-9-25-19/h4-10,12,25H,3H2,1-2H3,(H,24,28)(H,26,27)/b7-4+
InChIKeyYROCVAOLJXRFKK-QPJJXVBHSA-N
XLogP4.85
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.85
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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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-ethylprop-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-ethylprop-2-enamide (CID 44578814) is (E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-ethylprop-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-ethylprop-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-ethylprop-2-enamide is CCNC(=O)/C=C/c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1.
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-ethylprop-2-enamide?
The InChIKey is YROCVAOLJXRFKK-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-3-24-20(28)7-4-15-10-17-21(14(11-23)12-26-22(17)29-15)27-18-5-6-19-16(13(18)2)8-9-25-19/h4-10,12,25H,3H2,1-2H3,(H,24,28)(H,26,27)/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-ethylprop-2-enamide?
(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-ethylprop-2-enamide has a molecular weight of 401.50 g/mol, XLogP of 4.85, 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-ethylprop-2-enamide is sourced from PubChem (CID 44578814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).