(2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide

C21H21N3O3S — CID 11883550

IUPAC(2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)[C@H](C)Oc2ccccc2)C[S@@](=O)C3)cc1
InChIInChI=1S/C21H21N3O3S/c1-14-8-10-16(11-9-14)24-20(18-12-28(26)13-19(18)23-24)22-21(25)15(2)27-17-6-4-3-5-7-17/h3-11,15H,12-13H2,1-2H3,(H,22,25)/t15-,28+/m0/s1
InChIKeyYJWPBRUQGLTPAK-OHZJNBGDSA-N
MW395.48 g/mol
LogP3.35
Rot. Bonds5

About (2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide

(2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide (PubChem CID 11883550) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
PubChem CID11883550
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)[C@H](C)Oc2ccccc2)C[S@@](=O)C3)cc1
InChIInChI=1S/C21H21N3O3S/c1-14-8-10-16(11-9-14)24-20(18-12-28(26)13-19(18)23-24)22-21(25)15(2)27-17-6-4-3-5-7-17/h3-11,15H,12-13H2,1-2H3,(H,22,25)/t15-,28+/m0/s1
InChIKeyYJWPBRUQGLTPAK-OHZJNBGDSA-N
XLogP3.35
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 11883559
N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 40768407
N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide
CID 756265
N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 40768412
2-fluoro-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 2160341
N-[(5R)-2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 40768409
3-methyl-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883629
N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 756276
(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 40782968
N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide
CID 2160489
N-[(5S)-5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide
CID 11863833
3,5-dimethoxy-N-[(5R)-5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883784

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The IUPAC name of (2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide (CID 11883550) is (2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide.
What is the SMILES notation for (2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The canonical SMILES for (2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide is Cc1ccc(-n2nc3c(c2NC(=O)[C@H](C)Oc2ccccc2)C[S@@](=O)C3)cc1.
What is the InChIKey of (2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The InChIKey is YJWPBRUQGLTPAK-OHZJNBGDSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-8-10-16(11-9-14)24-20(18-12-28(26)13-19(18)23-24)22-21(25)15(2)27-17-6-4-3-5-7-17/h3-11,15H,12-13H2,1-2H3,(H,22,25)/t15-,28+/m0/s1.
What are the key properties of (2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
(2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide has a molecular weight of 395.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide is sourced from PubChem (CID 11883550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).