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

C18H19N3O3S — CID 119199736

IUPAC2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid
SMILESCCC(C)(NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)C(=O)O
InChIInChI=1S/C18H19N3O3S/c1-4-18(3,17(23)24)19-15(22)14-10-13-11(2)20-21(16(13)25-14)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyILNAQFKCJAYUNX-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.38
Rot. Bonds5

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

2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid (PubChem CID 119199736) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid
PubChem CID119199736
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid
SMILESCCC(C)(NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)C(=O)O
InChIInChI=1S/C18H19N3O3S/c1-4-18(3,17(23)24)19-15(22)14-10-13-11(2)20-21(16(13)25-14)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyILNAQFKCJAYUNX-UHFFFAOYSA-N
XLogP3.38
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylbutanoic acid
CID 79792816
N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 110878293
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
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
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
N-[2-(ethylamino)ethyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 119505833
3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096781
3-methyl-1-phenyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096780
3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 55811805
diethyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]azanium
CID 9315070
methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate
CID 2520796

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of 2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid (CID 119199736) is 2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid is CCC(C)(NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid?
The InChIKey is ILNAQFKCJAYUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-4-18(3,17(23)24)19-15(22)14-10-13-11(2)20-21(16(13)25-14)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid?
2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid has a molecular weight of 357.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119199736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).