[(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C19H16N4O3S — CID 8000889

IUPAC[(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C19H16N4O3S/c1-11(21)15(9-20)16(24)10-26-19(25)17-8-14-12(2)22-23(18(14)27-17)13-6-4-3-5-7-13/h3-8,15,21H,10H2,1-2H3/b21-11+/t15-/m0/s1
InChIKeyFOLRQYMIYRYXKG-FPQGOQEYSA-N
MW380.43 g/mol
LogP3.30
Rot. Bonds6

About [(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

[(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 8000889) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is [(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID8000889
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name[(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C19H16N4O3S/c1-11(21)15(9-20)16(24)10-26-19(25)17-8-14-12(2)22-23(18(14)27-17)13-6-4-3-5-7-13/h3-8,15,21H,10H2,1-2H3/b21-11+/t15-/m0/s1
InChIKeyFOLRQYMIYRYXKG-FPQGOQEYSA-N
XLogP3.30
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.30
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

[(3S)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7247388
[(1R)-1-cyanoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553537
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
[2-(diethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553516
[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
(2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4306761
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356253
[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553542
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664409
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664372
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4803717

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 8000889) is [(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is [H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1.
What is the InChIKey of [(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is FOLRQYMIYRYXKG-FPQGOQEYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-11(21)15(9-20)16(24)10-26-19(25)17-8-14-12(2)22-23(18(14)27-17)13-6-4-3-5-7-13/h3-8,15,21H,10H2,1-2H3/b21-11+/t15-/m0/s1.
What are the key properties of [(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
[(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 380.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 8000889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).