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

C19H21N3O3S — CID 136854160

IUPACmethyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2SCC(=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)/t17-/m1/s1
InChIKeyHNIHAWAYSIBILG-QGZVFWFLSA-N
MW371.46 g/mol
LogP3.56
Rot. Bonds3

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

methyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate (PubChem CID 136854160) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate
PubChem CID136854160
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Namemethyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2SCC(=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)/t17-/m1/s1
InChIKeyHNIHAWAYSIBILG-QGZVFWFLSA-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

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

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Related Compounds

(4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1400305
(4S)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1400304
methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate
CID 169419411
methyl 4-[(5R)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
CID 95390408
methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
CID 95390409
4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
CID 135635538
methyl 4-(4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3119561
2-[5-(1-cyclopentyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)-2-methoxyphenoxy]acetamide
CID 135634261
methyl 4-[(4R)-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
CID 136833577
methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate
CID 97037555
(4R)-1-cyclopentyl-4-(4-methylsulfonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136800408
1-cyclopentyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632536

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate (CID 136854160) is methyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate is COC(=O)c1ccc([C@H]2SCC(=O)Nc3c2cnn3C2CCCC2)cc1.
What is the InChIKey of methyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate?
The InChIKey is HNIHAWAYSIBILG-QGZVFWFLSA-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)/t17-/m1/s1.
What are the key properties of methyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate?
methyl 4-[(4R)-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-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate is sourced from PubChem (CID 136854160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).