2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one

C20H21FN2O3S2 — CID 55441827

IUPAC2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3cc(F)cc4c3OCOC4)n(C(C)C)c(=O)c2c1C
InChIInChI=1S/C20H21FN2O3S2/c1-10(2)23-19(24)16-11(3)12(4)28-18(16)22-20(23)27-8-14-6-15(21)5-13-7-25-9-26-17(13)14/h5-6,10H,7-9H2,1-4H3
InChIKeyBNWUGJLUHWZFOA-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.95
Rot. Bonds4

About 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one

2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 55441827) has the molecular formula C20H21FN2O3S2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID55441827
Molecular FormulaC20H21FN2O3S2
Molecular Weight420.53 g/mol
Exact Mass420.10
IUPAC Name2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3cc(F)cc4c3OCOC4)n(C(C)C)c(=O)c2c1C
InChIInChI=1S/C20H21FN2O3S2/c1-10(2)23-19(24)16-11(3)12(4)28-18(16)22-20(23)27-8-14-6-15(21)5-13-7-25-9-26-17(13)14/h5-6,10H,7-9H2,1-4H3
InChIKeyBNWUGJLUHWZFOA-UHFFFAOYSA-N
XLogP4.95
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 71873101
2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7428081
2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 51141059
2-(2-chloroprop-2-enylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 47096217
1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 134021394
5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 78764738
2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 8807484
4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 9381598
6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 43031119
3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 937061
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 4849321
3-[4-(difluoromethoxy)phenyl]-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 24518792

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one (CID 55441827) is 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCc3cc(F)cc4c3OCOC4)n(C(C)C)c(=O)c2c1C.
What is the InChIKey of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is BNWUGJLUHWZFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S2/c1-10(2)23-19(24)16-11(3)12(4)28-18(16)22-20(23)27-8-14-6-15(21)5-13-7-25-9-26-17(13)14/h5-6,10H,7-9H2,1-4H3.
What are the key properties of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 420.53 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55441827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).