[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate

C21H25N3O3S — CID 18078979

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
SMILESCCC(C)NC(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(C)cc3)c2s1
InChIInChI=1S/C21H25N3O3S/c1-5-14(3)22-19(25)12-27-21(26)18-10-17-15(4)23-24(20(17)28-18)11-16-8-6-13(2)7-9-16/h6-10,14H,5,11-12H2,1-4H3,(H,22,25)
InChIKeyQLHICEKAYJUHOQ-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.83
Rot. Bonds7

About [2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate

[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 18078979) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
PubChem CID18078979
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
SMILESCCC(C)NC(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(C)cc3)c2s1
InChIInChI=1S/C21H25N3O3S/c1-5-14(3)22-19(25)12-27-21(26)18-10-17-15(4)23-24(20(17)28-18)11-16-8-6-13(2)7-9-16/h6-10,14H,5,11-12H2,1-4H3,(H,22,25)
InChIKeyQLHICEKAYJUHOQ-UHFFFAOYSA-N
XLogP3.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2589762
2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962986
[2-(methylcarbamoylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484187
[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962993
(3,3-dimethyl-2-oxobutyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484238
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484259
[(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-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664450
[2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16542085
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 29352650

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate (CID 18078979) is [2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate is CCC(C)NC(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(C)cc3)c2s1.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is QLHICEKAYJUHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-14(3)22-19(25)12-27-21(26)18-10-17-15(4)23-24(20(17)28-18)11-16-8-6-13(2)7-9-16/h6-10,14H,5,11-12H2,1-4H3,(H,22,25).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 399.52 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 18078979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).