(2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide

C23H25N3O2S — CID 11883517

IUPAC(2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1c2c(nn1-c1cccc(C)c1C)C[S@](=O)C2)c1ccccc1
InChIInChI=1S/C23H25N3O2S/c1-4-18(17-10-6-5-7-11-17)23(27)24-22-19-13-29(28)14-20(19)25-26(22)21-12-8-9-15(2)16(21)3/h5-12,18H,4,13-14H2,1-3H3,(H,24,27)/t18-,29-/m1/s1
InChIKeyDVHVZJDEGAHRMI-LDLUVENISA-N
MW407.54 g/mol
LogP4.38
Rot. Bonds5

About (2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide

(2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide (PubChem CID 11883517) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
PubChem CID11883517
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1c2c(nn1-c1cccc(C)c1C)C[S@](=O)C2)c1ccccc1
InChIInChI=1S/C23H25N3O2S/c1-4-18(17-10-6-5-7-11-17)23(27)24-22-19-13-29(28)14-20(19)25-26(22)21-12-8-9-15(2)16(21)3/h5-12,18H,4,13-14H2,1-3H3,(H,24,27)/t18-,29-/m1/s1
InChIKeyDVHVZJDEGAHRMI-LDLUVENISA-N
XLogP4.38
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(5R)-5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 11883497
N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 4117839
(2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 11883559
N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide
CID 11863819
N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide
CID 11863800
2-bromo-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3430003
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
CID 2160365
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 41060159
N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 11863418
N-[2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 756282
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide
CID 4067648
3-cyclopentyl-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 2160208

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The IUPAC name of (2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide (CID 11883517) is (2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide.
What is the SMILES notation for (2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The canonical SMILES for (2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide is CC[C@@H](C(=O)Nc1c2c(nn1-c1cccc(C)c1C)C[S@](=O)C2)c1ccccc1.
What is the InChIKey of (2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The InChIKey is DVHVZJDEGAHRMI-LDLUVENISA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-4-18(17-10-6-5-7-11-17)23(27)24-22-19-13-29(28)14-20(19)25-26(22)21-12-8-9-15(2)16(21)3/h5-12,18H,4,13-14H2,1-3H3,(H,24,27)/t18-,29-/m1/s1.
What are the key properties of (2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
(2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide has a molecular weight of 407.54 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide is sourced from PubChem (CID 11883517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).