4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one

C20H20N4O2S2 — CID 7887421

IUPAC4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCc1sc2ncnc(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)c2c1C
InChIInChI=1S/C20H20N4O2S2/c1-11-12(2)28-18-16(11)17(21-10-22-18)27-9-15(25)24-14-8-6-5-7-13(14)23-19(26)20(24,3)4/h5-8,10H,9H2,1-4H3,(H,23,26)
InChIKeyIMYGUWUUCISKIQ-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.16
Rot. Bonds3

About 4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 7887421) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID7887421
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCc1sc2ncnc(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)c2c1C
InChIInChI=1S/C20H20N4O2S2/c1-11-12(2)28-18-16(11)17(21-10-22-18)27-9-15(25)24-14-8-6-5-7-13(14)23-19(26)20(24,3)4/h5-8,10H,9H2,1-4H3,(H,23,26)
InChIKeyIMYGUWUUCISKIQ-UHFFFAOYSA-N
XLogP4.16
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one with MolForge

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Related Compounds

3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one
CID 4826762
3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one
CID 7468587
4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7466995
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone
CID 119472781
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 711233
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-phenylacetohydrazide
CID 1142938
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone
CID 2908327
2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione
CID 1190211
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2377719
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4131791

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 7887421) is 4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one is Cc1sc2ncnc(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)c2c1C.
What is the InChIKey of 4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is IMYGUWUUCISKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-11-12(2)28-18-16(11)17(21-10-22-18)27-9-15(25)24-14-8-6-5-7-13(14)23-19(26)20(24,3)4/h5-8,10H,9H2,1-4H3,(H,23,26).
What are the key properties of 4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 412.54 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 7887421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).