2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide

C22H18N4O2S — CID 21268441

IUPAC2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide
SMILESCCn1nc(C(=O)C(C#N)C(=O)Nc2ccccc2)c2c1-c1ccccc1SC2
InChIInChI=1S/C22H18N4O2S/c1-2-26-20-15-10-6-7-11-18(15)29-13-17(20)19(25-26)21(27)16(12-23)22(28)24-14-8-4-3-5-9-14/h3-11,16H,2,13H2,1H3,(H,24,28)
InChIKeyXXEHPFQDACPZCT-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.14
Rot. Bonds5

About 2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide

2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide (PubChem CID 21268441) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide
PubChem CID21268441
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide
SMILESCCn1nc(C(=O)C(C#N)C(=O)Nc2ccccc2)c2c1-c1ccccc1SC2
InChIInChI=1S/C22H18N4O2S/c1-2-26-20-15-10-6-7-11-18(15)29-13-17(20)19(25-26)21(27)16(12-23)22(28)24-14-8-4-3-5-9-14/h3-11,16H,2,13H2,1H3,(H,24,28)
InChIKeyXXEHPFQDACPZCT-UHFFFAOYSA-N
XLogP4.14
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide?
The IUPAC name of 2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide (CID 21268441) is 2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide.
What is the SMILES notation for 2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide?
The canonical SMILES for 2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide is CCn1nc(C(=O)C(C#N)C(=O)Nc2ccccc2)c2c1-c1ccccc1SC2.
What is the InChIKey of 2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide?
The InChIKey is XXEHPFQDACPZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-2-26-20-15-10-6-7-11-18(15)29-13-17(20)19(25-26)21(27)16(12-23)22(28)24-14-8-4-3-5-9-14/h3-11,16H,2,13H2,1H3,(H,24,28).
What are the key properties of 2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide?
2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide has a molecular weight of 402.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(1-ethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 21268441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).