2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H23ClN2O6S — CID 11420698

IUPAC2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(O)cccc4c3c(=O)n2CC2CCCO2)c(Cl)c(OC)c1OC
InChIInChI=1S/C24H23ClN2O6S/c1-30-16-10-14(18(25)20(32-3)19(16)31-2)22-26-23-17(13-7-4-8-15(28)21(13)34-23)24(29)27(22)11-12-6-5-9-33-12/h4,7-8,10,12,28H,5-6,9,11H2,1-3H3
InChIKeyQCKAVYPIXVSRIP-UHFFFAOYSA-N
MW502.98 g/mol
LogP4.84
Rot. Bonds6

About 2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 11420698) has the molecular formula C24H23ClN2O6S and a molecular weight of 502.98 g/mol. Its IUPAC name is 2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID11420698
Molecular FormulaC24H23ClN2O6S
Molecular Weight502.98 g/mol
Exact Mass502.10
IUPAC Name2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(O)cccc4c3c(=O)n2CC2CCCO2)c(Cl)c(OC)c1OC
InChIInChI=1S/C24H23ClN2O6S/c1-30-16-10-14(18(25)20(32-3)19(16)31-2)22-26-23-17(13-7-4-8-15(28)21(13)34-23)24(29)27(22)11-12-6-5-9-33-12/h4,7-8,10,12,28H,5-6,9,11H2,1-3H3
InChIKeyQCKAVYPIXVSRIP-UHFFFAOYSA-N
XLogP4.84
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 11420698) is 2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(-c2nc3sc4c(O)cccc4c3c(=O)n2CC2CCCO2)c(Cl)c(OC)c1OC.
What is the InChIKey of 2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QCKAVYPIXVSRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O6S/c1-30-16-10-14(18(25)20(32-3)19(16)31-2)22-26-23-17(13-7-4-8-15(28)21(13)34-23)24(29)27(22)11-12-6-5-9-33-12/h4,7-8,10,12,28H,5-6,9,11H2,1-3H3.
What are the key properties of 2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 502.98 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 11420698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).