(E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide

C22H25N5OS — CID 46400280

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide
SMILESCC(CNC(=O)/C=C/c1cn(Cc2ccccc2)nn1)N1CCc2sccc2C1
InChIInChI=1S/C22H25N5OS/c1-17(26-11-9-21-19(15-26)10-12-29-21)13-23-22(28)8-7-20-16-27(25-24-20)14-18-5-3-2-4-6-18/h2-8,10,12,16-17H,9,11,13-15H2,1H3,(H,23,28)/b8-7+
InChIKeyVPOUIWWCQJXEHP-BQYQJAHWSA-N
MW407.54 g/mol
LogP2.96
Rot. Bonds7

About (E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide (PubChem CID 46400280) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide
PubChem CID46400280
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide
SMILESCC(CNC(=O)/C=C/c1cn(Cc2ccccc2)nn1)N1CCc2sccc2C1
InChIInChI=1S/C22H25N5OS/c1-17(26-11-9-21-19(15-26)10-12-29-21)13-23-22(28)8-7-20-16-27(25-24-20)14-18-5-3-2-4-6-18/h2-8,10,12,16-17H,9,11,13-15H2,1H3,(H,23,28)/b8-7+
InChIKeyVPOUIWWCQJXEHP-BQYQJAHWSA-N
XLogP2.96
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide (CID 46400280) is (E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide is CC(CNC(=O)/C=C/c1cn(Cc2ccccc2)nn1)N1CCc2sccc2C1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide?
The InChIKey is VPOUIWWCQJXEHP-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-17(26-11-9-21-19(15-26)10-12-29-21)13-23-22(28)8-7-20-16-27(25-24-20)14-18-5-3-2-4-6-18/h2-8,10,12,16-17H,9,11,13-15H2,1H3,(H,23,28)/b8-7+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide has a molecular weight of 407.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide is sourced from PubChem (CID 46400280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).