1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C20H25N3O3S — CID 4027101

IUPAC1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCOc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCC2)cc1
InChIInChI=1S/C20H25N3O3S/c1-2-26-15-10-8-13(9-11-15)18-17-19(21-16(24)12-27-18)23(22-20(17)25)14-6-4-3-5-7-14/h8-11,14,18H,2-7,12H2,1H3,(H,21,24)(H,22,25)
InChIKeyBLYLYTXULXTEJS-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.86
Rot. Bonds4

About 1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 4027101) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID4027101
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCOc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCC2)cc1
InChIInChI=1S/C20H25N3O3S/c1-2-26-15-10-8-13(9-11-15)18-17-19(21-16(24)12-27-18)23(22-20(17)25)14-6-4-3-5-7-14/h8-11,14,18H,2-7,12H2,1H3,(H,21,24)(H,22,25)
InChIKeyBLYLYTXULXTEJS-UHFFFAOYSA-N
XLogP3.86
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 4027101) is 1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CCOc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is BLYLYTXULXTEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-2-26-15-10-8-13(9-11-15)18-17-19(21-16(24)12-27-18)23(22-20(17)25)14-6-4-3-5-7-14/h8-11,14,18H,2-7,12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 387.51 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 4027101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).