4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid

C17H19N3O3S — CID 136669810

IUPAC4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c2c1[C@H](C(C)C)SCC(=O)N2
InChIInChI=1S/C17H19N3O3S/c1-9(2)15-14-10(3)19-20(16(14)18-13(21)8-24-15)12-6-4-11(5-7-12)17(22)23/h4-7,9,15H,8H2,1-3H3,(H,18,21)(H,22,23)/t15-/m0/s1
InChIKeyKYJQJHNJHZMHEP-HNNXBMFYSA-N
MW345.42 g/mol
LogP3.26
Rot. Bonds3

About 4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid

4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid (PubChem CID 136669810) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
PubChem CID136669810
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c2c1[C@H](C(C)C)SCC(=O)N2
InChIInChI=1S/C17H19N3O3S/c1-9(2)15-14-10(3)19-20(16(14)18-13(21)8-24-15)12-6-4-11(5-7-12)17(22)23/h4-7,9,15H,8H2,1-3H3,(H,18,21)(H,22,23)/t15-/m0/s1
InChIKeyKYJQJHNJHZMHEP-HNNXBMFYSA-N
XLogP3.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669914
4-[1-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135652759
4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
CID 135633014
4-[(4R)-3-methyl-7-oxo-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 136667117
(4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807351
(4S)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807350
4-(2-chlorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823564
4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135658174
4-(4-ethylbenzoyl)-1-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986225
1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893263
(4R)-1-(4-fluorophenyl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871548
4-(2,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823545

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
The IUPAC name of 4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid (CID 136669810) is 4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
The canonical SMILES for 4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid is Cc1nn(-c2ccc(C(=O)O)cc2)c2c1[C@H](C(C)C)SCC(=O)N2.
What is the InChIKey of 4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
The InChIKey is KYJQJHNJHZMHEP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-9(2)15-14-10(3)19-20(16(14)18-13(21)8-24-15)12-6-4-11(5-7-12)17(22)23/h4-7,9,15H,8H2,1-3H3,(H,18,21)(H,22,23)/t15-/m0/s1.
What are the key properties of 4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid has a molecular weight of 345.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid is sourced from PubChem (CID 136669810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).