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

C17H14FN3OS2 — CID 135823712

IUPAC1-(4-fluorophenyl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1C(c1ccsc1)SCC(=O)N2
InChIInChI=1S/C17H14FN3OS2/c1-10-15-16(11-6-7-23-8-11)24-9-14(22)19-17(15)21(20-10)13-4-2-12(18)3-5-13/h2-8,16H,9H2,1H3,(H,19,22)
InChIKeyXKFAKZKQPIXSJZ-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.16
Rot. Bonds2

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

1-(4-fluorophenyl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135823712) has the molecular formula C17H14FN3OS2 and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135823712
Molecular FormulaC17H14FN3OS2
Molecular Weight359.45 g/mol
Exact Mass359.06
IUPAC Name1-(4-fluorophenyl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1C(c1ccsc1)SCC(=O)N2
InChIInChI=1S/C17H14FN3OS2/c1-10-15-16(11-6-7-23-8-11)24-9-14(22)19-17(15)21(20-10)13-4-2-12(18)3-5-13/h2-8,16H,9H2,1H3,(H,19,22)
InChIKeyXKFAKZKQPIXSJZ-UHFFFAOYSA-N
XLogP4.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.16
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-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(4-fluorophenyl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135823712) is 1-(4-fluorophenyl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ccc(F)cc2)c2c1C(c1ccsc1)SCC(=O)N2.
What is the InChIKey of 1-(4-fluorophenyl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is XKFAKZKQPIXSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3OS2/c1-10-15-16(11-6-7-23-8-11)24-9-14(22)19-17(15)21(20-10)13-4-2-12(18)3-5-13/h2-8,16H,9H2,1H3,(H,19,22).
What are the key properties of 1-(4-fluorophenyl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(4-fluorophenyl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 359.45 g/mol, XLogP of 4.16, 2 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-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135823712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).