methyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate

C21H25N3O3S — CID 112822199

IUPACmethyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1)C(=O)OC
InChIInChI=1S/C21H25N3O3S/c1-5-11-21(3,20(26)27-4)22-18(25)17-12-16-14(2)23-24(19(16)28-17)13-15-9-7-6-8-10-15/h6-10,12H,5,11,13H2,1-4H3,(H,22,25)
InChIKeyXLLMBPAVWJGPFY-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.92
Rot. Bonds7

About methyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate

methyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate (PubChem CID 112822199) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is methyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate
PubChem CID112822199
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Namemethyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1)C(=O)OC
InChIInChI=1S/C21H25N3O3S/c1-5-11-21(3,20(26)27-4)22-18(25)17-12-16-14(2)23-24(19(16)28-17)13-15-9-7-6-8-10-15/h6-10,12H,5,11,13H2,1-4H3,(H,22,25)
InChIKeyXLLMBPAVWJGPFY-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoate
CID 26923771
1-benzyl-N-(2-methoxyphenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 2430094
N-(2-benzamidoethyl)-1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659947
1-benzyl-N-[2-(diethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17442326
1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 2458708
1-benzyl-N-[4-(2-methoxyethoxy)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112821607
1-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8797532
1-benzyl-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 24560325
1-benzyl-N-(2,5-dimethoxyphenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 9098488
1-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8935218
1-benzyl-N-[2-(dimethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 18778103
1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112842193

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate (CID 112822199) is methyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate is CCCC(C)(NC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1)C(=O)OC.
What is the InChIKey of methyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate?
The InChIKey is XLLMBPAVWJGPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-11-21(3,20(26)27-4)22-18(25)17-12-16-14(2)23-24(19(16)28-17)13-15-9-7-6-8-10-15/h6-10,12H,5,11,13H2,1-4H3,(H,22,25).
What are the key properties of methyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate?
methyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate has a molecular weight of 399.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylpentanoate is sourced from PubChem (CID 112822199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).