4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one

C21H16N4OS — CID 16730505

IUPAC4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
SMILESCn1c(-c2ccc3nccnc3c2)c(-c2csc3ccccc23)c(=O)n1C
InChIInChI=1S/C21H16N4OS/c1-24-20(13-7-8-16-17(11-13)23-10-9-22-16)19(21(26)25(24)2)15-12-27-18-6-4-3-5-14(15)18/h3-12H,1-2H3
InChIKeyKRMXJJBZSSTINN-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.22
Rot. Bonds2

About 4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one

4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one (PubChem CID 16730505) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
PubChem CID16730505
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
SMILESCn1c(-c2ccc3nccnc3c2)c(-c2csc3ccccc23)c(=O)n1C
InChIInChI=1S/C21H16N4OS/c1-24-20(13-7-8-16-17(11-13)23-10-9-22-16)19(21(26)25(24)2)15-12-27-18-6-4-3-5-14(15)18/h3-12H,1-2H3
InChIKeyKRMXJJBZSSTINN-UHFFFAOYSA-N
XLogP4.22
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-amino-5-(thiophen-2-yl)phenyl]quinoxaline-6-carboxamide
CID 11393847
2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide
CID 56973495
1,2-Dimethyl-5-quinoxalin-6-yl-4-thiophen-3-yl-1,2-dihydro-pyrazol-3-one
CID 16730258
1,2-Dimethyl-5-quinoxalin-6-yl-4-thiophen-2-yl-1,2-dihydro-pyrazol-3-one
CID 16730419
1,2-dimethyl-4-phenyl-5-(quinoxalin-6-yl)-1H-pyrazol-3(2H)-one
CID 16730828
1,2-dimethyl-4-(3-(methylthio)phenyl)-5-(quinoxalin-6-yl)-1H-pyrazol-3(2H)-one
CID 16731074
Hdac1/2-IN-3
CID 130319550
ML300-based SC inhibitor 15
CID 56973498
(2-fluorophenyl)(5-(quinoxalin-6-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)methanone
CID 17497974
N-[3-(8-acetamidoquinolin-4-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 76328024
(3-phenyl-5-(quinoxalin-6-yl)-4,5-dihydro-1H-pyrazol-1-yl)(thiophen-2-yl)methanone
CID 17595158
N-[3-(8-aminoquinolin-4-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 76309875

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The IUPAC name of 4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one (CID 16730505) is 4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The canonical SMILES for 4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one is Cn1c(-c2ccc3nccnc3c2)c(-c2csc3ccccc23)c(=O)n1C.
What is the InChIKey of 4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The InChIKey is KRMXJJBZSSTINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS/c1-24-20(13-7-8-16-17(11-13)23-10-9-22-16)19(21(26)25(24)2)15-12-27-18-6-4-3-5-14(15)18/h3-12H,1-2H3.
What are the key properties of 4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one has a molecular weight of 372.45 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-yl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one is sourced from PubChem (CID 16730505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).