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

C18H14N4O4S — CID 136854152

IUPAC4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
SMILESO=C1CS[C@H](c2ccc[nH]c2=O)c2cnn(-c3ccc(C(=O)O)cc3)c2N1
InChIInChI=1S/C18H14N4O4S/c23-14-9-27-15(12-2-1-7-19-17(12)24)13-8-20-22(16(13)21-14)11-5-3-10(4-6-11)18(25)26/h1-8,15H,9H2,(H,19,24)(H,21,23)(H,25,26)/t15-/m1/s1
InChIKeyIEPAMYFJESTZEK-OAHLLOKOSA-N
MW382.40 g/mol
LogP2.03
Rot. Bonds3

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

4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid (PubChem CID 136854152) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is 4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
PubChem CID136854152
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Name4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
SMILESO=C1CS[C@H](c2ccc[nH]c2=O)c2cnn(-c3ccc(C(=O)O)cc3)c2N1
InChIInChI=1S/C18H14N4O4S/c23-14-9-27-15(12-2-1-7-19-17(12)24)13-8-20-22(16(13)21-14)11-5-3-10(4-6-11)18(25)26/h1-8,15H,9H2,(H,19,24)(H,21,23)(H,25,26)/t15-/m1/s1
InChIKeyIEPAMYFJESTZEK-OAHLLOKOSA-N
XLogP2.03
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 136854217
4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
CID 135635538
(4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136667148
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
(4S)-4-(2-oxo-1H-pyridin-3-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97265727
4-(2-oxo-1H-pyridin-3-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71706727
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
ethyl 2-[(4R)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136854204
ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136854205
1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635639

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
The IUPAC name of 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) is 4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
The canonical SMILES for 4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid is O=C1CS[C@H](c2ccc[nH]c2=O)c2cnn(-c3ccc(C(=O)O)cc3)c2N1.
What is the InChIKey of 4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
The InChIKey is IEPAMYFJESTZEK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H14N4O4S/c23-14-9-27-15(12-2-1-7-19-17(12)24)13-8-20-22(16(13)21-14)11-5-3-10(4-6-11)18(25)26/h1-8,15H,9H2,(H,19,24)(H,21,23)(H,25,26)/t15-/m1/s1.
What are the key properties of 4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid has a molecular weight of 382.40 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid is sourced from PubChem (CID 136854152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).