(2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide

C22H23N3O2S — CID 7031846

IUPAC(2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)[C@H](C)Oc2ccccc2)CSC3)c(C)c1
InChIInChI=1S/C22H23N3O2S/c1-14-9-10-20(15(2)11-14)25-21(18-12-28-13-19(18)24-25)23-22(26)16(3)27-17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyQWZPMBFFFMLRBM-INIZCTEOSA-N
MW393.51 g/mol
LogP4.64
Rot. Bonds5

About (2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide

(2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide (PubChem CID 7031846) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is (2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
PubChem CID7031846
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)[C@H](C)Oc2ccccc2)CSC3)c(C)c1
InChIInChI=1S/C22H23N3O2S/c1-14-9-10-20(15(2)11-14)25-21(18-12-28-13-19(18)24-25)23-22(26)16(3)27-17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyQWZPMBFFFMLRBM-INIZCTEOSA-N
XLogP4.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 5048533
N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 4532331
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 7096442
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide
CID 7685377
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7685439
4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 4580976
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 44973924
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide
CID 7685453
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 44973923
(2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 11883550
(2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 11883559
(Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 40868859

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The IUPAC name of (2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide (CID 7031846) is (2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide.
What is the SMILES notation for (2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The canonical SMILES for (2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide is Cc1ccc(-n2nc3c(c2NC(=O)[C@H](C)Oc2ccccc2)CSC3)c(C)c1.
What is the InChIKey of (2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The InChIKey is QWZPMBFFFMLRBM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14-9-10-20(15(2)11-14)25-21(18-12-28-13-19(18)24-25)23-22(26)16(3)27-17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
(2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide has a molecular weight of 393.51 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide is sourced from PubChem (CID 7031846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).