2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H17BrN2O3S — CID 53268365

IUPAC2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OC
InChIInChI=1S/C18H17BrN2O3S/c1-23-12-8-9(7-11(19)15(12)24-2)16-20-17(22)14-10-5-3-4-6-13(10)25-18(14)21-16/h7-8H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyNQGJMKNUTZFWGK-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.31
Rot. Bonds3

About 2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 53268365) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is 2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID53268365
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OC
InChIInChI=1S/C18H17BrN2O3S/c1-23-12-8-9(7-11(19)15(12)24-2)16-20-17(22)14-10-5-3-4-6-13(10)25-18(14)21-16/h7-8H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyNQGJMKNUTZFWGK-UHFFFAOYSA-N
XLogP4.31
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 53268365) is 2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OC.
What is the InChIKey of 2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NQGJMKNUTZFWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-23-12-8-9(7-11(19)15(12)24-2)16-20-17(22)14-10-5-3-4-6-13(10)25-18(14)21-16/h7-8H,3-6H2,1-2H3,(H,20,21,22).
What are the key properties of 2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 421.32 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 53268365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).