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

C17H15BrN2O3S — CID 3129684

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1NC(c2cc3c(cc2Br)OCO3)Nc2sc3c(c21)CCCC3
InChIInChI=1S/C17H15BrN2O3S/c18-10-6-12-11(22-7-23-12)5-9(10)15-19-16(21)14-8-3-1-2-4-13(8)24-17(14)20-15/h5-6,15,20H,1-4,7H2,(H,19,21)
InChIKeyVEHUJIPXHNFFQU-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.97
Rot. Bonds1

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

2-(6-bromo-1,3-benzodioxol-5-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3129684) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3129684
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1NC(c2cc3c(cc2Br)OCO3)Nc2sc3c(c21)CCCC3
InChIInChI=1S/C17H15BrN2O3S/c18-10-6-12-11(22-7-23-12)5-9(10)15-19-16(21)14-8-3-1-2-4-13(8)24-17(14)20-15/h5-6,15,20H,1-4,7H2,(H,19,21)
InChIKeyVEHUJIPXHNFFQU-UHFFFAOYSA-N
XLogP3.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3129684) is 2-(6-bromo-1,3-benzodioxol-5-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C1NC(c2cc3c(cc2Br)OCO3)Nc2sc3c(c21)CCCC3.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VEHUJIPXHNFFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c18-10-6-12-11(22-7-23-12)5-9(10)15-19-16(21)14-8-3-1-2-4-13(8)24-17(14)20-15/h5-6,15,20H,1-4,7H2,(H,19,21).
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(6-bromo-1,3-benzodioxol-5-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 407.29 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3129684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).