N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide

C20H18ClN3O4S — CID 2160493

IUPACN-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)c(OC)c1
InChIInChI=1S/C20H18ClN3O4S/c1-27-14-6-7-15(18(9-14)28-2)20(25)22-19-16-10-29(26)11-17(16)23-24(19)13-5-3-4-12(21)8-13/h3-9H,10-11H2,1-2H3,(H,22,25)
InChIKeyCOOMBXLYTGAFBR-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.56
Rot. Bonds5

About N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide

N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide (PubChem CID 2160493) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide
PubChem CID2160493
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC NameN-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)c(OC)c1
InChIInChI=1S/C20H18ClN3O4S/c1-27-14-6-7-15(18(9-14)28-2)20(25)22-19-16-10-29(26)11-17(16)23-24(19)13-5-3-4-12(21)8-13/h3-9H,10-11H2,1-2H3,(H,22,25)
InChIKeyCOOMBXLYTGAFBR-UHFFFAOYSA-N
XLogP3.56
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide (CID 2160493) is N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)c(OC)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide?
The InChIKey is COOMBXLYTGAFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-27-14-6-7-15(18(9-14)28-2)20(25)22-19-16-10-29(26)11-17(16)23-24(19)13-5-3-4-12(21)8-13/h3-9H,10-11H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide?
N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide has a molecular weight of 431.90 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 2160493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).