6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one

C24H23ClN2O4S — CID 16718705

IUPAC6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4C)sc3c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C24H23ClN2O4S/c1-14-9-15(25)5-7-17(14)21-11-18-22(32-21)23(28)27(13-26-18)16-6-8-19(20(10-16)30-4)31-12-24(2,3)29/h5-11,13,29H,12H2,1-4H3
InChIKeyJUHYFLUZYBYRPP-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.23
Rot. Bonds6

About 6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one

6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 16718705) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is 6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID16718705
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4C)sc3c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C24H23ClN2O4S/c1-14-9-15(25)5-7-17(14)21-11-18-22(32-21)23(28)27(13-26-18)16-6-8-19(20(10-16)30-4)31-12-24(2,3)29/h5-11,13,29H,12H2,1-4H3
InChIKeyJUHYFLUZYBYRPP-UHFFFAOYSA-N
XLogP5.23
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one (CID 16718705) is 6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4C)sc3c2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is JUHYFLUZYBYRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-14-9-15(25)5-7-17(14)21-11-18-22(32-21)23(28)27(13-26-18)16-6-8-19(20(10-16)30-4)31-12-24(2,3)29/h5-11,13,29H,12H2,1-4H3.
What are the key properties of 6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 470.98 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 16718705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).