3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione

C24H17Br3N2O3S — CID 59854769

IUPAC3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
SMILESCOc1ccc(Br)c(-c2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC(Br)(Br)C4=O)c1
InChIInChI=1S/C24H17Br3N2O3S/c1-32-14-7-8-17(25)16(11-14)21-28-22-18(15-9-10-24(26,27)20(30)19(15)33-22)23(31)29(21)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyXDQNQTPJPLOXTR-UHFFFAOYSA-N
MW653.19 g/mol
LogP6.56
Rot. Bonds4

About 3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione

3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione (PubChem CID 59854769) has the molecular formula C24H17Br3N2O3S and a molecular weight of 653.19 g/mol. Its IUPAC name is 3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione.

Molecular Properties

Compound Name3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
PubChem CID59854769
Molecular FormulaC24H17Br3N2O3S
Molecular Weight653.19 g/mol
Exact Mass649.85
IUPAC Name3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
SMILESCOc1ccc(Br)c(-c2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC(Br)(Br)C4=O)c1
InChIInChI=1S/C24H17Br3N2O3S/c1-32-14-7-8-17(25)16(11-14)21-28-22-18(15-9-10-24(26,27)20(30)19(15)33-22)23(31)29(21)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyXDQNQTPJPLOXTR-UHFFFAOYSA-N
XLogP6.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.19
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
CID 59854641
3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 59854662
2-(3-methoxyphenyl)-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 15991821
3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 59854757
3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde
CID 59854778
2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4134213
[3-benzyl-2-(2-bromo-3,4,5-trimethoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-8-yl] acetate
CID 59854649
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 169265193
7,7-dichloro-2-(2-chloro-3,4,5-trimethoxyphenyl)-3-(2-methylbutyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
CID 59854700
3-[(4-fluorophenyl)methyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529455
7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176750662
3-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28530598

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
The IUPAC name of 3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione (CID 59854769) is 3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione.
What is the SMILES notation for 3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
The canonical SMILES for 3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione is COc1ccc(Br)c(-c2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC(Br)(Br)C4=O)c1.
What is the InChIKey of 3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
The InChIKey is XDQNQTPJPLOXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br3N2O3S/c1-32-14-7-8-17(25)16(11-14)21-28-22-18(15-9-10-24(26,27)20(30)19(15)33-22)23(31)29(21)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione has a molecular weight of 653.19 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7,7-dibromo-2-(2-bromo-5-methoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione is sourced from PubChem (CID 59854769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).