3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H20Br2N2O5S — CID 59854757

IUPAC3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(O)c(Br)ccc4c3c(=O)n2Cc2ccccc2)c(Br)c(OC)c1OC
InChIInChI=1S/C26H20Br2N2O5S/c1-33-17-11-15(19(28)22(35-3)21(17)34-2)24-29-25-18(14-9-10-16(27)20(31)23(14)36-25)26(32)30(24)12-13-7-5-4-6-8-13/h4-11,31H,12H2,1-3H3
InChIKeyBRVXERSTTHPKCH-UHFFFAOYSA-N
MW632.33 g/mol
LogP6.58
Rot. Bonds6

About 3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 59854757) has the molecular formula C26H20Br2N2O5S and a molecular weight of 632.33 g/mol. Its IUPAC name is 3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID59854757
Molecular FormulaC26H20Br2N2O5S
Molecular Weight632.33 g/mol
Exact Mass629.95
IUPAC Name3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(O)c(Br)ccc4c3c(=O)n2Cc2ccccc2)c(Br)c(OC)c1OC
InChIInChI=1S/C26H20Br2N2O5S/c1-33-17-11-15(19(28)22(35-3)21(17)34-2)24-29-25-18(14-9-10-16(27)20(31)23(14)36-25)26(32)30(24)12-13-7-5-4-6-8-13/h4-11,31H,12H2,1-3H3
InChIKeyBRVXERSTTHPKCH-UHFFFAOYSA-N
XLogP6.58
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.33
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 59854757) is 3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(-c2nc3sc4c(O)c(Br)ccc4c3c(=O)n2Cc2ccccc2)c(Br)c(OC)c1OC.
What is the InChIKey of 3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BRVXERSTTHPKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Br2N2O5S/c1-33-17-11-15(19(28)22(35-3)21(17)34-2)24-29-25-18(14-9-10-16(27)20(31)23(14)36-25)26(32)30(24)12-13-7-5-4-6-8-13/h4-11,31H,12H2,1-3H3.
What are the key properties of 3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 632.33 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 59854757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).