methyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate

C19H21N3O3S — CID 135635323

IUPACmethyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2SCC(=O)Nc3c2cnn3C2CCCC2)cc1
InChIInChI=1S/C19H21N3O3S/c1-25-19(24)13-8-6-12(7-9-13)17-15-10-20-22(14-4-2-3-5-14)18(15)21-16(23)11-26-17/h6-10,14,17H,2-5,11H2,1H3,(H,21,23)
InChIKeyHNIHAWAYSIBILG-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.56
Rot. Bonds3

About methyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate

methyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate (PubChem CID 135635323) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate
PubChem CID135635323
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Namemethyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2SCC(=O)Nc3c2cnn3C2CCCC2)cc1
InChIInChI=1S/C19H21N3O3S/c1-25-19(24)13-8-6-12(7-9-13)17-15-10-20-22(14-4-2-3-5-14)18(15)21-16(23)11-26-17/h6-10,14,17H,2-5,11H2,1H3,(H,21,23)
InChIKeyHNIHAWAYSIBILG-UHFFFAOYSA-N
XLogP3.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate?
The IUPAC name of methyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate (CID 135635323) is methyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate.
What is the SMILES notation for methyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate?
The canonical SMILES for methyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate is COC(=O)c1ccc(C2SCC(=O)Nc3c2cnn3C2CCCC2)cc1.
What is the InChIKey of methyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate?
The InChIKey is HNIHAWAYSIBILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-25-19(24)13-8-6-12(7-9-13)17-15-10-20-22(14-4-2-3-5-14)18(15)21-16(23)11-26-17/h6-10,14,17H,2-5,11H2,1H3,(H,21,23).
What are the key properties of methyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate?
methyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate has a molecular weight of 371.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoate is sourced from PubChem (CID 135635323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).