methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate

C19H21N3O3S — CID 2520796

IUPACmethyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)C(C)C
InChIInChI=1S/C19H21N3O3S/c1-11(2)16(19(24)25-4)20-17(23)15-10-14-12(3)21-22(18(14)26-15)13-8-6-5-7-9-13/h5-11,16H,1-4H3,(H,20,23)/t16-/m1/s1
InChIKeyAPPJGIJUSWHSAT-MRXNPFEDSA-N
MW371.46 g/mol
LogP3.32
Rot. Bonds5

About methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate

methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate (PubChem CID 2520796) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate
PubChem CID2520796
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Namemethyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)C(C)C
InChIInChI=1S/C19H21N3O3S/c1-11(2)16(19(24)25-4)20-17(23)15-10-14-12(3)21-22(18(14)26-15)13-8-6-5-7-9-13/h5-11,16H,1-4H3,(H,20,23)/t16-/m1/s1
InChIKeyAPPJGIJUSWHSAT-MRXNPFEDSA-N
XLogP3.32
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-phenyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096780
3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096781
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 44823985
1-(4-fluorophenyl)-3-methyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 95053217
N-(2-amino-2-methylpropyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 119626981
2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 66819117
dimethyl-[(2R)-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-phenylethyl]azanium
CID 8936421
N-[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 29096960
3-methyl-1-phenyl-N-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 99811426
N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 27744208
3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3134145

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate (CID 2520796) is methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate is COC(=O)[C@H](NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate?
The InChIKey is APPJGIJUSWHSAT-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11(2)16(19(24)25-4)20-17(23)15-10-14-12(3)21-22(18(14)26-15)13-8-6-5-7-9-13/h5-11,16H,1-4H3,(H,20,23)/t16-/m1/s1.
What are the key properties of methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate?
methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate has a molecular weight of 371.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate is sourced from PubChem (CID 2520796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).