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

C19H15ClFN3O3S — CID 2160412

IUPAC2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2Cl)CS(=O)C3)cc1
InChIInChI=1S/C19H15ClFN3O3S/c1-27-12-7-5-11(6-8-12)24-18(13-9-28(26)10-16(13)23-24)22-19(25)17-14(20)3-2-4-15(17)21/h2-8H,9-10H2,1H3,(H,22,25)
InChIKeyXZQXBUQSWPGJPN-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.69
Rot. Bonds4

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

2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 2160412) has the molecular formula C19H15ClFN3O3S and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID2160412
Molecular FormulaC19H15ClFN3O3S
Molecular Weight419.87 g/mol
Exact Mass419.05
IUPAC Name2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2Cl)CS(=O)C3)cc1
InChIInChI=1S/C19H15ClFN3O3S/c1-27-12-7-5-11(6-8-12)24-18(13-9-28(26)10-16(13)23-24)22-19(25)17-14(20)3-2-4-15(17)21/h2-8H,9-10H2,1H3,(H,22,25)
InChIKeyXZQXBUQSWPGJPN-UHFFFAOYSA-N
XLogP3.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide
CID 4653191
2-ethyl-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 2050900
2-(4-methoxyphenyl)-N-(5-oxido-2-(o-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acetamide
CID 2160308
4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 2160339
4-isopropoxy-N-[2-(4-methylphenyl)-5-oxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]benzamide
CID 2160486
N-[2-(3-chlorophenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
CID 3235673
N-(2-(4-chlorophenyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-methoxybenzamide
CID 4136416
4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 4099247
4-ethoxy-N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 2160378
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-ethoxybenzamide
CID 5078795
N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 756279
N-(2-(4-methoxyphenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-(m-tolyl)acetamide
CID 2160236

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 2160412) is 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is COc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2Cl)CS(=O)C3)cc1.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is XZQXBUQSWPGJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O3S/c1-27-12-7-5-11(6-8-12)24-18(13-9-28(26)10-16(13)23-24)22-19(25)17-14(20)3-2-4-15(17)21/h2-8H,9-10H2,1H3,(H,22,25).
What are the key properties of 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 419.87 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 2160412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).