2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C20H15N3O4S — CID 54705396

IUPAC2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESO=C1c2c(O)c(=O)c(-c3nccs3)cn2CCN1Cc1cc2ccccc2o1
InChIInChI=1S/C20H15N3O4S/c24-17-14(19-21-5-8-28-19)11-22-6-7-23(20(26)16(22)18(17)25)10-13-9-12-3-1-2-4-15(12)27-13/h1-5,8-9,11,25H,6-7,10H2
InChIKeyGQIJSPNKKCVBBM-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.08
Rot. Bonds3

About 2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 54705396) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID54705396
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESO=C1c2c(O)c(=O)c(-c3nccs3)cn2CCN1Cc1cc2ccccc2o1
InChIInChI=1S/C20H15N3O4S/c24-17-14(19-21-5-8-28-19)11-22-6-7-23(20(26)16(22)18(17)25)10-13-9-12-3-1-2-4-15(12)27-13/h1-5,8-9,11,25H,6-7,10H2
InChIKeyGQIJSPNKKCVBBM-UHFFFAOYSA-N
XLogP3.08
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,3-dimethyl-5-propyl-N-(2-thiazolylmethyl)-2-benzofurancarboxamide
CID 24793046
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CID 29698559
(1-Benzofuran-2-yl){4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-piperazinyl}methanone
CID 30860430
N-(2-methoxyethyl)-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 70781335
Thiazolylbenzofuran
CID 19603679
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2-(1-benzofuran-2-yl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 75463348
(5-Fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840398
(7-Fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840595
(6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,3-thiazol-2-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
CID 146470692

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 54705396) is 2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is O=C1c2c(O)c(=O)c(-c3nccs3)cn2CCN1Cc1cc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is GQIJSPNKKCVBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c24-17-14(19-21-5-8-28-19)11-22-6-7-23(20(26)16(22)18(17)25)10-13-9-12-3-1-2-4-15(12)27-13/h1-5,8-9,11,25H,6-7,10H2.
What are the key properties of 2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 393.42 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylmethyl)-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 54705396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).