1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C20H18FN3OS2 — CID 135823669

IUPAC1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCSc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H18FN3OS2/c1-12-18-19(13-3-9-16(26-2)10-4-13)27-11-17(25)22-20(18)24(23-12)15-7-5-14(21)6-8-15/h3-10,19H,11H2,1-2H3,(H,22,25)
InChIKeyAAPFACSKIBQPBS-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.82
Rot. Bonds3

About 1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135823669) has the molecular formula C20H18FN3OS2 and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135823669
Molecular FormulaC20H18FN3OS2
Molecular Weight399.52 g/mol
Exact Mass399.09
IUPAC Name1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCSc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H18FN3OS2/c1-12-18-19(13-3-9-16(26-2)10-4-13)27-11-17(25)22-20(18)24(23-12)15-7-5-14(21)6-8-15/h3-10,19H,11H2,1-2H3,(H,22,25)
InChIKeyAAPFACSKIBQPBS-UHFFFAOYSA-N
XLogP4.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135823669) is 1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CSc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is AAPFACSKIBQPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3OS2/c1-12-18-19(13-3-9-16(26-2)10-4-13)27-11-17(25)22-20(18)24(23-12)15-7-5-14(21)6-8-15/h3-10,19H,11H2,1-2H3,(H,22,25).
What are the key properties of 1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 399.52 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135823669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).