2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C27H26N4O4S — CID 160932300

IUPAC2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCOc1ccccc1-c1nc2c(c(=O)[nH]1)CCC2.COc1ccccc1-c1nc2c(c(=O)[nH]1)CSC2
InChIInChI=1S/C14H14N2O2.C13H12N2O2S/c1-18-12-8-3-2-5-10(12)13-15-11-7-4-6-9(11)14(17)16-13;1-17-11-5-3-2-4-8(11)12-14-10-7-18-6-9(10)13(16)15-12/h2-3,5,8H,4,6-7H2,1H3,(H,15,16,17);2-5H,6-7H2,1H3,(H,14,15,16)
InChIKeySTKQTQLFBBBEPI-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.13
Rot. Bonds4

About 2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 160932300) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID160932300
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCOc1ccccc1-c1nc2c(c(=O)[nH]1)CCC2.COc1ccccc1-c1nc2c(c(=O)[nH]1)CSC2
InChIInChI=1S/C14H14N2O2.C13H12N2O2S/c1-18-12-8-3-2-5-10(12)13-15-11-7-4-6-9(11)14(17)16-13;1-17-11-5-3-2-4-8(11)12-14-10-7-18-6-9(10)13(16)15-12/h2-3,5,8H,4,6-7H2,1H3,(H,15,16,17);2-5H,6-7H2,1H3,(H,14,15,16)
InChIKeySTKQTQLFBBBEPI-UHFFFAOYSA-N
XLogP4.13
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 160932300) is 2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is COc1ccccc1-c1nc2c(c(=O)[nH]1)CCC2.COc1ccccc1-c1nc2c(c(=O)[nH]1)CSC2.
What is the InChIKey of 2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is STKQTQLFBBBEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2.C13H12N2O2S/c1-18-12-8-3-2-5-10(12)13-15-11-7-4-6-9(11)14(17)16-13;1-17-11-5-3-2-4-8(11)12-14-10-7-18-6-9(10)13(16)15-12/h2-3,5,8H,4,6-7H2,1H3,(H,15,16,17);2-5H,6-7H2,1H3,(H,14,15,16).
What are the key properties of 2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 502.60 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one;2-(2-methoxyphenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 160932300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).