1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

C19H18N2O5S2 — CID 41044655

IUPAC1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
SMILESCc1sc2nc(CS[C@H](C)C(=O)Oc3ccc4c(c3)OCO4)[nH]c(=O)c2c1C
InChIInChI=1S/C19H18N2O5S2/c1-9-10(2)28-18-16(9)17(22)20-15(21-18)7-27-11(3)19(23)26-12-4-5-13-14(6-12)25-8-24-13/h4-6,11H,7-8H2,1-3H3,(H,20,21,22)/t11-/m1/s1
InChIKeyNNYIXODOMUSXDA-LLVKDONJSA-N
MW418.50 g/mol
LogP3.56
Rot. Bonds5

About 1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (PubChem CID 41044655) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
PubChem CID41044655
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Name1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
SMILESCc1sc2nc(CS[C@H](C)C(=O)Oc3ccc4c(c3)OCO4)[nH]c(=O)c2c1C
InChIInChI=1S/C19H18N2O5S2/c1-9-10(2)28-18-16(9)17(22)20-15(21-18)7-27-11(3)19(23)26-12-4-5-13-14(6-12)25-8-24-13/h4-6,11H,7-8H2,1-3H3,(H,20,21,22)/t11-/m1/s1
InChIKeyNNYIXODOMUSXDA-LLVKDONJSA-N
XLogP3.56
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 26950482
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
[2-(methylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624899
(7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 4780985
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 40943371
N-(2-aminophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 119422290
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7250493
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24542076
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 18231297
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 42997890
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide
CID 55658237

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The IUPAC name of 1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (CID 41044655) is 1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The canonical SMILES for 1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is Cc1sc2nc(CS[C@H](C)C(=O)Oc3ccc4c(c3)OCO4)[nH]c(=O)c2c1C.
What is the InChIKey of 1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The InChIKey is NNYIXODOMUSXDA-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c1-9-10(2)28-18-16(9)17(22)20-15(21-18)7-27-11(3)19(23)26-12-4-5-13-14(6-12)25-8-24-13/h4-6,11H,7-8H2,1-3H3,(H,20,21,22)/t11-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate has a molecular weight of 418.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 41044655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).