(6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate

C12H6Br2N2O4S — CID 166450567

IUPAC(6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate
SMILESCC(=O)Oc1c(Br)cc2c(sc3[nH]c(=O)[nH]c(=O)c32)c1Br
InChIInChI=1S/C12H6Br2N2O4S/c1-3(17)20-8-5(13)2-4-6-10(18)15-12(19)16-11(6)21-9(4)7(8)14/h2H,1H3,(H2,15,16,18,19)
InChIKeyGUDJOHAXLFOAHF-UHFFFAOYSA-N
MW434.07 g/mol
LogP2.88
Rot. Bonds1

About (6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate

(6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate (PubChem CID 166450567) has the molecular formula C12H6Br2N2O4S and a molecular weight of 434.07 g/mol. Its IUPAC name is (6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate.

Molecular Properties

Compound Name(6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate
PubChem CID166450567
Molecular FormulaC12H6Br2N2O4S
Molecular Weight434.07 g/mol
Exact Mass431.84
IUPAC Name(6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate
SMILESCC(=O)Oc1c(Br)cc2c(sc3[nH]c(=O)[nH]c(=O)c32)c1Br
InChIInChI=1S/C12H6Br2N2O4S/c1-3(17)20-8-5(13)2-4-6-10(18)15-12(19)16-11(6)21-9(4)7(8)14/h2H,1H3,(H2,15,16,18,19)
InChIKeyGUDJOHAXLFOAHF-UHFFFAOYSA-N
XLogP2.88
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.07
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-Bromo-3-carbamoyl-2-(cyclopropanecarbonylamino)-1-benzothiophen-6-yl] acetate
CID 118962653
[5-Bromo-3-carbamoyl-2-(carbamoylamino)-1-benzothiophen-6-yl] acetate
CID 118975308
[5,7-Dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate
CID 130406536
2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate
CID 130426341
(2-Acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate
CID 145043519

Frequently Asked Questions

What is the IUPAC name of (6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate?
The IUPAC name of (6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate (CID 166450567) is (6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate.
What is the SMILES notation for (6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate?
The canonical SMILES for (6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate is CC(=O)Oc1c(Br)cc2c(sc3[nH]c(=O)[nH]c(=O)c32)c1Br.
What is the InChIKey of (6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate?
The InChIKey is GUDJOHAXLFOAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2N2O4S/c1-3(17)20-8-5(13)2-4-6-10(18)15-12(19)16-11(6)21-9(4)7(8)14/h2H,1H3,(H2,15,16,18,19).
What are the key properties of (6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate?
(6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate has a molecular weight of 434.07 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dibromo-2,4-dioxo-1H-[1]benzothiolo[2,3-d]pyrimidin-7-yl) acetate is sourced from PubChem (CID 166450567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).