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

C18H17N5O3S — CID 136854217

IUPAC4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
SMILESCc1c([C@@H]2SCC(=O)Nc3c2cnn3-c2ccc(C(=O)O)cc2)cnn1C
InChIInChI=1S/C18H17N5O3S/c1-10-13(7-19-22(10)2)16-14-8-20-23(17(14)21-15(24)9-27-16)12-5-3-11(4-6-12)18(25)26/h3-8,16H,9H2,1-2H3,(H,21,24)(H,25,26)/t16-/m0/s1
InChIKeyZEOCJETYEOOGJH-INIZCTEOSA-N
MW383.43 g/mol
LogP2.39
Rot. Bonds3

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

4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid (PubChem CID 136854217) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
PubChem CID136854217
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
SMILESCc1c([C@@H]2SCC(=O)Nc3c2cnn3-c2ccc(C(=O)O)cc2)cnn1C
InChIInChI=1S/C18H17N5O3S/c1-10-13(7-19-22(10)2)16-14-8-20-23(17(14)21-15(24)9-27-16)12-5-3-11(4-6-12)18(25)26/h3-8,16H,9H2,1-2H3,(H,21,24)(H,25,26)/t16-/m0/s1
InChIKeyZEOCJETYEOOGJH-INIZCTEOSA-N
XLogP2.39
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 136854152
4-[7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 135635311
4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
CID 135635538
4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 136667138
1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632641
(5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389574
4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
CID 135633014
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
1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635639
(8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 96557548
4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632839
(4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136667148

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
The IUPAC name of 4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid (CID 136854217) is 4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
The canonical SMILES for 4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid is Cc1c([C@@H]2SCC(=O)Nc3c2cnn3-c2ccc(C(=O)O)cc2)cnn1C.
What is the InChIKey of 4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
The InChIKey is ZEOCJETYEOOGJH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-10-13(7-19-22(10)2)16-14-8-20-23(17(14)21-15(24)9-27-16)12-5-3-11(4-6-12)18(25)26/h3-8,16H,9H2,1-2H3,(H,21,24)(H,25,26)/t16-/m0/s1.
What are the key properties of 4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid has a molecular weight of 383.43 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid is sourced from PubChem (CID 136854217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).