(Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one

C23H20N4OS2 — CID 132932925

IUPAC(Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
SMILESO=C(/C=C\c1cn(Cc2ccccc2)nn1)N1CCc2sccc2C1c1cccs1
InChIInChI=1S/C23H20N4OS2/c28-22(9-8-18-16-26(25-24-18)15-17-5-2-1-3-6-17)27-12-10-20-19(11-14-30-20)23(27)21-7-4-13-29-21/h1-9,11,13-14,16,23H,10,12,15H2/b9-8-
InChIKeyXTVQYQCLWIBDEE-HJWRWDBZSA-N
MW432.57 g/mol
LogP4.64
Rot. Bonds5

About (Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one

(Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one (PubChem CID 132932925) has the molecular formula C23H20N4OS2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
PubChem CID132932925
Molecular FormulaC23H20N4OS2
Molecular Weight432.57 g/mol
Exact Mass432.11
IUPAC Name(Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
SMILESO=C(/C=C\c1cn(Cc2ccccc2)nn1)N1CCc2sccc2C1c1cccs1
InChIInChI=1S/C23H20N4OS2/c28-22(9-8-18-16-26(25-24-18)15-17-5-2-1-3-6-17)27-12-10-20-19(11-14-30-20)23(27)21-7-4-13-29-21/h1-9,11,13-14,16,23H,10,12,15H2/b9-8-
InChIKeyXTVQYQCLWIBDEE-HJWRWDBZSA-N
XLogP4.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one (CID 132932925) is (Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one is O=C(/C=C\c1cn(Cc2ccccc2)nn1)N1CCc2sccc2C1c1cccs1.
What is the InChIKey of (Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The InChIKey is XTVQYQCLWIBDEE-HJWRWDBZSA-N. The full InChI is InChI=1S/C23H20N4OS2/c28-22(9-8-18-16-26(25-24-18)15-17-5-2-1-3-6-17)27-12-10-20-19(11-14-30-20)23(27)21-7-4-13-29-21/h1-9,11,13-14,16,23H,10,12,15H2/b9-8-.
What are the key properties of (Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
(Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one has a molecular weight of 432.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 132932925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).