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

C20H18ClN3O2S — CID 11883674

IUPAC4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2)C[S@@](=O)C3)c1C
InChIInChI=1S/C20H18ClN3O2S/c1-12-4-3-5-18(13(12)2)24-19(16-10-27(26)11-17(16)23-24)22-20(25)14-6-8-15(21)9-7-14/h3-9H,10-11H2,1-2H3,(H,22,25)/t27-/m1/s1
InChIKeyDHTRCSLRWUQUHC-HHHXNRCGSA-N
MW399.90 g/mol
LogP4.16
Rot. Bonds3

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

4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 11883674) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID11883674
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2)C[S@@](=O)C3)c1C
InChIInChI=1S/C20H18ClN3O2S/c1-12-4-3-5-18(13(12)2)24-19(16-10-27(26)11-17(16)23-24)22-20(25)14-6-8-15(21)9-7-14/h3-9H,10-11H2,1-2H3,(H,22,25)/t27-/m1/s1
InChIKeyDHTRCSLRWUQUHC-HHHXNRCGSA-N
XLogP4.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide
CID 11877741
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 5056426
4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 2160425
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 41060149
2-bromo-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3430003
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-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4,5-trimethoxybenzamide
CID 41060243
4-tert-butyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11863902
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
CID 2160365
4-chloro-N-[(5R)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883668
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide
CID 2160438

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 11883674) is 4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2)C[S@@](=O)C3)c1C.
What is the InChIKey of 4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is DHTRCSLRWUQUHC-HHHXNRCGSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-12-4-3-5-18(13(12)2)24-19(16-10-27(26)11-17(16)23-24)22-20(25)14-6-8-15(21)9-7-14/h3-9H,10-11H2,1-2H3,(H,22,25)/t27-/m1/s1.
What are the key properties of 4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 399.90 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 11883674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).