N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide

C23H23FN4O2S — CID 30862856

IUPACN-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2c3c(nn2CC(=O)NCc2ccc(F)cc2)CSC3)cc1C
InChIInChI=1S/C23H23FN4O2S/c1-14-3-6-17(9-15(14)2)23(30)26-22-19-12-31-13-20(19)27-28(22)11-21(29)25-10-16-4-7-18(24)8-5-16/h3-9H,10-13H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyWTDVVSNRCYVELL-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.95
Rot. Bonds6

About N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide

N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide (PubChem CID 30862856) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide
PubChem CID30862856
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC NameN-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2c3c(nn2CC(=O)NCc2ccc(F)cc2)CSC3)cc1C
InChIInChI=1S/C23H23FN4O2S/c1-14-3-6-17(9-15(14)2)23(30)26-22-19-12-31-13-20(19)27-28(22)11-21(29)25-10-16-4-7-18(24)8-5-16/h3-9H,10-13H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyWTDVVSNRCYVELL-UHFFFAOYSA-N
XLogP3.95
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide (CID 30862856) is N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2c3c(nn2CC(=O)NCc2ccc(F)cc2)CSC3)cc1C.
What is the InChIKey of N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide?
The InChIKey is WTDVVSNRCYVELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-14-3-6-17(9-15(14)2)23(30)26-22-19-12-31-13-20(19)27-28(22)11-21(29)25-10-16-4-7-18(24)8-5-16/h3-9H,10-13H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide?
N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide has a molecular weight of 438.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 30862856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).