3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide

C26H21N5O2S — CID 86746366

IUPAC3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide
SMILESN#CC(C(=O)Nc1ccccc1)C(=O)C1(N)NN(c2ccccc2)C2=C1CSc1ccccc12
InChIInChI=1S/C26H21N5O2S/c27-15-20(25(33)29-17-9-3-1-4-10-17)24(32)26(28)21-16-34-22-14-8-7-13-19(22)23(21)31(30-26)18-11-5-2-6-12-18/h1-14,20,30H,16,28H2,(H,29,33)
InChIKeyHTRIFGAMDCXUKW-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.53
Rot. Bonds5

About 3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide

3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide (PubChem CID 86746366) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide
PubChem CID86746366
Molecular FormulaC26H21N5O2S
Molecular Weight467.55 g/mol
Exact Mass467.14
IUPAC Name3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide
SMILESN#CC(C(=O)Nc1ccccc1)C(=O)C1(N)NN(c2ccccc2)C2=C1CSc1ccccc12
InChIInChI=1S/C26H21N5O2S/c27-15-20(25(33)29-17-9-3-1-4-10-17)24(32)26(28)21-16-34-22-14-8-7-13-19(22)23(21)31(30-26)18-11-5-2-6-12-18/h1-14,20,30H,16,28H2,(H,29,33)
InChIKeyHTRIFGAMDCXUKW-UHFFFAOYSA-N
XLogP3.53
TPSA111.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide?
The IUPAC name of 3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide (CID 86746366) is 3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide.
What is the SMILES notation for 3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide?
The canonical SMILES for 3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide is N#CC(C(=O)Nc1ccccc1)C(=O)C1(N)NN(c2ccccc2)C2=C1CSc1ccccc12.
What is the InChIKey of 3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide?
The InChIKey is HTRIFGAMDCXUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S/c27-15-20(25(33)29-17-9-3-1-4-10-17)24(32)26(28)21-16-34-22-14-8-7-13-19(22)23(21)31(30-26)18-11-5-2-6-12-18/h1-14,20,30H,16,28H2,(H,29,33).
What are the key properties of 3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide?
3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide has a molecular weight of 467.55 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1-phenyl-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 86746366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).