4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid

C15H15N3O3S — CID 135633014

IUPAC4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
SMILESCc1nn(C)c2c1C(c1ccc(C(=O)O)cc1)SCC(=O)N2
InChIInChI=1S/C15H15N3O3S/c1-8-12-13(9-3-5-10(6-4-9)15(20)21)22-7-11(19)16-14(12)18(2)17-8/h3-6,13H,7H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyWJRSZTMXSZAXMT-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.20
Rot. Bonds2

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

4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid (PubChem CID 135633014) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
PubChem CID135633014
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
SMILESCc1nn(C)c2c1C(c1ccc(C(=O)O)cc1)SCC(=O)N2
InChIInChI=1S/C15H15N3O3S/c1-8-12-13(9-3-5-10(6-4-9)15(20)21)22-7-11(19)16-14(12)18(2)17-8/h3-6,13H,7H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyWJRSZTMXSZAXMT-UHFFFAOYSA-N
XLogP2.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4S)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136861074
1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640049
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
4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135799706
4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632491
1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640085
1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632472
4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135554126
(4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669758
(4R)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669757
ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate
CID 136854144
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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid?
The IUPAC name of 4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid (CID 135633014) is 4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid.
What is the SMILES notation for 4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid?
The canonical SMILES for 4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid is Cc1nn(C)c2c1C(c1ccc(C(=O)O)cc1)SCC(=O)N2.
What is the InChIKey of 4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid?
The InChIKey is WJRSZTMXSZAXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-8-12-13(9-3-5-10(6-4-9)15(20)21)22-7-11(19)16-14(12)18(2)17-8/h3-6,13H,7H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid?
4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid is sourced from PubChem (CID 135633014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).