3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide

C25H22N4O5S2 — CID 136648324

IUPAC3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide
SMILESO=C(NC[C@H](O)CO)c1csc2c1SNC(c1c(O)c3ccccc3n(Cc3ccccc3)c1=O)=N2
InChIInChI=1S/C25H22N4O5S2/c30-12-15(31)10-26-23(33)17-13-35-24-21(17)36-28-22(27-24)19-20(32)16-8-4-5-9-18(16)29(25(19)34)11-14-6-2-1-3-7-14/h1-9,13,15,30-32H,10-12H2,(H,26,33)(H,27,28)/t15-/m0/s1
InChIKeyJEQJSOMLYWCYOC-HNNXBMFYSA-N
MW522.61 g/mol
LogP2.59
Rot. Bonds7

About 3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide

3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide (PubChem CID 136648324) has the molecular formula C25H22N4O5S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide
PubChem CID136648324
Molecular FormulaC25H22N4O5S2
Molecular Weight522.61 g/mol
Exact Mass522.10
IUPAC Name3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide
SMILESO=C(NC[C@H](O)CO)c1csc2c1SNC(c1c(O)c3ccccc3n(Cc3ccccc3)c1=O)=N2
InChIInChI=1S/C25H22N4O5S2/c30-12-15(31)10-26-23(33)17-13-35-24-21(17)36-28-22(27-24)19-20(32)16-8-4-5-9-18(16)29(25(19)34)11-14-6-2-1-3-7-14/h1-9,13,15,30-32H,10-12H2,(H,26,33)(H,27,28)/t15-/m0/s1
InChIKeyJEQJSOMLYWCYOC-HNNXBMFYSA-N
XLogP2.59
TPSA136.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxyquinolin-2-one
CID 135697392
1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylic acid
CID 54726736
1-benzyl-4-hydroxy-3-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)quinolin-2-one
CID 135507263
3-[1-(2,3-dihydroxypropylamino)ethyl]-1-ethyl-4-hydroxyquinolin-2-one
CID 54694031
N-(2,3-dihydroxypropyl)-2,3-dihydroxybenzamide
CID 114344939
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
1-benzyl-N-[3-(diethylamino)propyl]-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54685643
1-benzyl-3-(dimethylamino)-4-hydroxyquinolin-2-one
CID 54706810
N-(1,3-benzothiazol-2-yl)-1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54712910
4-hydroxy-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-2-one
CID 54726671
5-amino-1-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)-2-oxoquinoline-3-carboxamide
CID 134146630
4-benzyl-7-hydroxy-N-[(2-methylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide
CID 54734579

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide?
The IUPAC name of 3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide (CID 136648324) is 3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide.
What is the SMILES notation for 3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide?
The canonical SMILES for 3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide is O=C(NC[C@H](O)CO)c1csc2c1SNC(c1c(O)c3ccccc3n(Cc3ccccc3)c1=O)=N2.
What is the InChIKey of 3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide?
The InChIKey is JEQJSOMLYWCYOC-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22N4O5S2/c30-12-15(31)10-26-23(33)17-13-35-24-21(17)36-28-22(27-24)19-20(32)16-8-4-5-9-18(16)29(25(19)34)11-14-6-2-1-3-7-14/h1-9,13,15,30-32H,10-12H2,(H,26,33)(H,27,28)/t15-/m0/s1.
What are the key properties of 3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide?
3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 2.59, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-N-[(2S)-2,3-dihydroxypropyl]-2H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 136648324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).