N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C19H14ClN3O4S — CID 2160231

IUPACN-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14ClN3O4S/c20-12-2-1-3-13(7-12)23-18(14-8-28(25)9-15(14)22-23)21-19(24)11-4-5-16-17(6-11)27-10-26-16/h1-7H,8-10H2,(H,21,24)
InChIKeyJJSUSKPIFPKIDZ-UHFFFAOYSA-N
MW415.86 g/mol
LogP3.27
Rot. Bonds3

About N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2160231) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID2160231
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC NameN-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14ClN3O4S/c20-12-2-1-3-13(7-12)23-18(14-8-28(25)9-15(14)22-23)21-19(24)11-4-5-16-17(6-11)27-10-26-16/h1-7H,8-10H2,(H,21,24)
InChIKeyJJSUSKPIFPKIDZ-UHFFFAOYSA-N
XLogP3.27
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 53.27
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]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 2160231) is N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JJSUSKPIFPKIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c20-12-2-1-3-13(7-12)23-18(14-8-28(25)9-15(14)22-23)21-19(24)11-4-5-16-17(6-11)27-10-26-16/h1-7H,8-10H2,(H,21,24).
What are the key properties of N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 415.86 g/mol, XLogP of 3.27, 3 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2160231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).