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

C21H20ClN3O3S — CID 41048989

IUPAC(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C21H20ClN3O3S/c1-2-17(14-6-4-3-5-7-14)21(26)23-20-18-12-29(27,28)13-19(18)24-25(20)16-10-8-15(22)9-11-16/h3-11,17H,2,12-13H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyREMLHYGBSYCIKC-QGZVFWFLSA-N
MW429.93 g/mol
LogP4.09
Rot. Bonds5

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

(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide (PubChem CID 41048989) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
PubChem CID41048989
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C21H20ClN3O3S/c1-2-17(14-6-4-3-5-7-14)21(26)23-20-18-12-29(27,28)13-19(18)24-25(20)16-10-8-15(22)9-11-16/h3-11,17H,2,12-13H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyREMLHYGBSYCIKC-QGZVFWFLSA-N
XLogP4.09
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5084952
(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 40782968
(2R)-N-[(5R)-5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 11883497
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylbenzamide
CID 3624344
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 7096440
(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)carbamic acid
CID 71014545
N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 4117839
N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 41326143
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N'-[(2S)-1-hydroxybutan-2-yl]oxamide
CID 41411871
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide
CID 40868993
N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1R)-1-phenylethyl]oxamide
CID 41427001
3-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
CID 4127266

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The IUPAC name of (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide (CID 41048989) is (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide.
What is the SMILES notation for (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The canonical SMILES for (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide is CC[C@@H](C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1ccccc1.
What is the InChIKey of (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The InChIKey is REMLHYGBSYCIKC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-2-17(14-6-4-3-5-7-14)21(26)23-20-18-12-29(27,28)13-19(18)24-25(20)16-10-8-15(22)9-11-16/h3-11,17H,2,12-13H2,1H3,(H,23,26)/t17-/m1/s1.
What are the key properties of (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide has a molecular weight of 429.93 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide is sourced from PubChem (CID 41048989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).