2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H16N2O3S — CID 99799766

IUPAC2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@H]3COc4ccccc4O3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H16N2O3S/c1-12-17(13-7-3-2-4-8-13)18-20(24)22-19(23-21(18)27-12)16-11-25-14-9-5-6-10-15(14)26-16/h2-10,16H,11H2,1H3,(H,22,23,24)/t16-/m1/s1
InChIKeyYORPZBFKAAZFTC-MRXNPFEDSA-N
MW376.44 g/mol
LogP4.47
Rot. Bonds2

About 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 99799766) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID99799766
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@H]3COc4ccccc4O3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H16N2O3S/c1-12-17(13-7-3-2-4-8-13)18-20(24)22-19(23-21(18)27-12)16-11-25-14-9-5-6-10-15(14)26-16/h2-10,16H,11H2,1H3,(H,22,23,24)/t16-/m1/s1
InChIKeyYORPZBFKAAZFTC-MRXNPFEDSA-N
XLogP4.47
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 99799766) is 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc([C@H]3COc4ccccc4O3)[nH]c(=O)c2c1-c1ccccc1.
What is the InChIKey of 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YORPZBFKAAZFTC-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-12-17(13-7-3-2-4-8-13)18-20(24)22-19(23-21(18)27-12)16-11-25-14-9-5-6-10-15(14)26-16/h2-10,16H,11H2,1H3,(H,22,23,24)/t16-/m1/s1.
What are the key properties of 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 376.44 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 99799766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).