methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C17H14N2O5S — CID 99799761

IUPACmethyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc([C@@H]3COc4ccccc4O3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H14N2O5S/c1-8-12-15(20)18-14(19-16(12)25-13(8)17(21)22-2)11-7-23-9-5-3-4-6-10(9)24-11/h3-6,11H,7H2,1-2H3,(H,18,19,20)/t11-/m0/s1
InChIKeyPLHYDQNHVSEWES-NSHDSACASA-N
MW358.38 g/mol
LogP2.59
Rot. Bonds2

About methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 99799761) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID99799761
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Namemethyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc([C@@H]3COc4ccccc4O3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H14N2O5S/c1-8-12-15(20)18-14(19-16(12)25-13(8)17(21)22-2)11-7-23-9-5-3-4-6-10(9)24-11/h3-6,11H,7H2,1-2H3,(H,18,19,20)/t11-/m0/s1
InChIKeyPLHYDQNHVSEWES-NSHDSACASA-N
XLogP2.59
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 99799761) is methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc([C@@H]3COc4ccccc4O3)[nH]c(=O)c2c1C.
What is the InChIKey of methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PLHYDQNHVSEWES-NSHDSACASA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-8-12-15(20)18-14(19-16(12)25-13(8)17(21)22-2)11-7-23-9-5-3-4-6-10(9)24-11/h3-6,11H,7H2,1-2H3,(H,18,19,20)/t11-/m0/s1.
What are the key properties of methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 99799761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).