2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide

C28H22N4O2S — CID 21268456

IUPAC2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide
SMILESN#CC(C(=O)NCCc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1CSc1ccccc1-2
InChIInChI=1S/C28H22N4O2S/c29-17-22(28(34)30-16-15-19-9-3-1-4-10-19)27(33)25-23-18-35-24-14-8-7-13-21(24)26(23)32(31-25)20-11-5-2-6-12-20/h1-14,22H,15-16,18H2,(H,30,34)
InChIKeyATWUBYFUWYIWTM-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.83
Rot. Bonds7

About 2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide

2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide (PubChem CID 21268456) has the molecular formula C28H22N4O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide.

Molecular Properties

Compound Name2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide
PubChem CID21268456
Molecular FormulaC28H22N4O2S
Molecular Weight478.58 g/mol
Exact Mass478.15
IUPAC Name2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide
SMILESN#CC(C(=O)NCCc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1CSc1ccccc1-2
InChIInChI=1S/C28H22N4O2S/c29-17-22(28(34)30-16-15-19-9-3-1-4-10-19)27(33)25-23-18-35-24-14-8-7-13-21(24)26(23)32(31-25)20-11-5-2-6-12-20/h1-14,22H,15-16,18H2,(H,30,34)
InChIKeyATWUBYFUWYIWTM-UHFFFAOYSA-N
XLogP4.83
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 19808342
2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 19808404
2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide
CID 21268441
2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid
CID 19932559
2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide
CID 19808368
1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 123827813
methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate
CID 170857935
ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581010
8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 53000419
2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide
CID 54495815
[1-[4-[(dimethylamino)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 123865604
ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580766

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide?
The IUPAC name of 2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide (CID 21268456) is 2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide.
What is the SMILES notation for 2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide?
The canonical SMILES for 2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide is N#CC(C(=O)NCCc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1CSc1ccccc1-2.
What is the InChIKey of 2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide?
The InChIKey is ATWUBYFUWYIWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2S/c29-17-22(28(34)30-16-15-19-9-3-1-4-10-19)27(33)25-23-18-35-24-14-8-7-13-21(24)26(23)32(31-25)20-11-5-2-6-12-20/h1-14,22H,15-16,18H2,(H,30,34).
What are the key properties of 2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide?
2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide has a molecular weight of 478.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide is sourced from PubChem (CID 21268456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).