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

C18H14N4O4S — CID 135635311

IUPAC4-[7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
SMILESO=C1CSC(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)
InChIKeyIEPAMYFJESTZEK-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.03
Rot. Bonds3

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

4-[7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid (PubChem CID 135635311) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is 4-[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-[7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
PubChem CID135635311
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Name4-[7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
SMILESO=C1CSC(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)
InChIKeyIEPAMYFJESTZEK-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[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-[7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid (CID 135635311) is 4-[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-[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-[7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid is O=C1CSC(c2ccc[nH]c2=O)c2cnn(-c3ccc(C(=O)O)cc3)c2N1.
What is the InChIKey of 4-[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-UHFFFAOYSA-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).
What are the key properties of 4-[7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
4-[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-[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 135635311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).