[(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate

C21H20N4O3S — CID 7247388

IUPAC[(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(C)cc3)c2s1
InChIInChI=1S/C21H20N4O3S/c1-12-4-6-15(7-5-12)10-25-20-16(14(3)24-25)8-19(29-20)21(27)28-11-18(26)17(9-22)13(2)23/h4-8,17,23H,10-11H2,1-3H3/b23-13+/t17-/m1/s1
InChIKeyNBUKESQFZKBLCL-YXUUZYBBSA-N
MW408.48 g/mol
LogP3.67
Rot. Bonds7

About [(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate

[(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 7247388) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is [(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
PubChem CID7247388
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name[(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(C)cc3)c2s1
InChIInChI=1S/C21H20N4O3S/c1-12-4-6-15(7-5-12)10-25-20-16(14(3)24-25)8-19(29-20)21(27)28-11-18(26)17(9-22)13(2)23/h4-8,17,23H,10-11H2,1-3H3/b23-13+/t17-/m1/s1
InChIKeyNBUKESQFZKBLCL-YXUUZYBBSA-N
XLogP3.67
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962986
[(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8000889
(3,3-dimethyl-2-oxobutyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484238
[2-(methylcarbamoylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484187
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 18078979
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484259
[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962993
[(2S)-1-amino-1-oxopropan-2-yl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484195
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510
[2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633558
2-(4-methoxyphenyl)ethyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484205
(3,3-dimethyl-2-oxobutyl) 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633622

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate (CID 7247388) is [(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate is [H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(C)cc3)c2s1.
What is the InChIKey of [(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is NBUKESQFZKBLCL-YXUUZYBBSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-12-4-6-15(7-5-12)10-25-20-16(14(3)24-25)8-19(29-20)21(27)28-11-18(26)17(9-22)13(2)23/h4-8,17,23H,10-11H2,1-3H3/b23-13+/t17-/m1/s1.
What are the key properties of [(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
[(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 7247388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).