2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C20H20N2O3S2 — CID 2564727

IUPAC2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SC[C@H]2COc3ccccc3O2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H20N2O3S2/c1-4-9-22-19(23)17-12(2)13(3)27-18(17)21-20(22)26-11-14-10-24-15-7-5-6-8-16(15)25-14/h4-8,14H,1,9-11H2,2-3H3/t14-/m1/s1
InChIKeyRAUSXDSUQNDTKS-CQSZACIVSA-N
MW400.53 g/mol
LogP4.19
Rot. Bonds5

About 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2564727) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID2564727
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SC[C@H]2COc3ccccc3O2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H20N2O3S2/c1-4-9-22-19(23)17-12(2)13(3)27-18(17)21-20(22)26-11-14-10-24-15-7-5-6-8-16(15)25-14/h4-8,14H,1,9-11H2,2-3H3/t14-/m1/s1
InChIKeyRAUSXDSUQNDTKS-CQSZACIVSA-N
XLogP4.19
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7885921
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 982514
5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 7906014
5,6-dimethyl-2-methylsulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4049484
5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 784108
5,6-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78827210
5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3846960
2-(4-hydroxybutylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 110931350
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 3383063
N-(2-benzylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2086034
2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2648834
2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78763312

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2564727) is 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SC[C@H]2COc3ccccc3O2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is RAUSXDSUQNDTKS-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-4-9-22-19(23)17-12(2)13(3)27-18(17)21-20(22)26-11-14-10-24-15-7-5-6-8-16(15)25-14/h4-8,14H,1,9-11H2,2-3H3/t14-/m1/s1.
What are the key properties of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 400.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2564727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).