2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

C20H17F2N3O2S2 — CID 40868627

IUPAC2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)c2ccccc2SC(F)F)CSC3)cc1
InChIInChI=1S/C20H17F2N3O2S2/c1-27-13-8-6-12(7-9-13)25-18(15-10-28-11-16(15)24-25)23-19(26)14-4-2-3-5-17(14)29-20(21)22/h2-9,20H,10-11H2,1H3,(H,23,26)
InChIKeyPQDNSZIHTDEYTR-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.19
Rot. Bonds6

About 2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 40868627) has the molecular formula C20H17F2N3O2S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID40868627
Molecular FormulaC20H17F2N3O2S2
Molecular Weight433.51 g/mol
Exact Mass433.07
IUPAC Name2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)c2ccccc2SC(F)F)CSC3)cc1
InChIInChI=1S/C20H17F2N3O2S2/c1-27-13-8-6-12(7-9-13)25-18(15-10-28-11-16(15)24-25)23-19(26)14-4-2-3-5-17(14)29-20(21)22/h2-9,20H,10-11H2,1H3,(H,23,26)
InChIKeyPQDNSZIHTDEYTR-UHFFFAOYSA-N
XLogP5.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 40868627) is 2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is COc1ccc(-n2nc3c(c2NC(=O)c2ccccc2SC(F)F)CSC3)cc1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is PQDNSZIHTDEYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S2/c1-27-13-8-6-12(7-9-13)25-18(15-10-28-11-16(15)24-25)23-19(26)14-4-2-3-5-17(14)29-20(21)22/h2-9,20H,10-11H2,1H3,(H,23,26).
What are the key properties of 2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 433.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 40868627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).