(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate

C19H16BrFN2O4S — CID 3903709

IUPAC(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
SMILESO=C(COc1ccc(Br)cc1F)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C19H16BrFN2O4S/c20-10-5-6-13(12(21)7-10)26-9-16(24)27-8-15-22-18(25)17-11-3-1-2-4-14(11)28-19(17)23-15/h5-7H,1-4,8-9H2,(H,22,23,25)
InChIKeyFULMFQIJCVNMBU-UHFFFAOYSA-N
MW467.32 g/mol
LogP3.89
Rot. Bonds5

About (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate (PubChem CID 3903709) has the molecular formula C19H16BrFN2O4S and a molecular weight of 467.32 g/mol. Its IUPAC name is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate.

Molecular Properties

Compound Name(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
PubChem CID3903709
Molecular FormulaC19H16BrFN2O4S
Molecular Weight467.32 g/mol
Exact Mass466.00
IUPAC Name(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
SMILESO=C(COc1ccc(Br)cc1F)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C19H16BrFN2O4S/c20-10-5-6-13(12(21)7-10)26-9-16(24)27-8-15-22-18(25)17-11-3-1-2-4-14(11)28-19(17)23-15/h5-7H,1-4,8-9H2,(H,22,23,25)
InChIKeyFULMFQIJCVNMBU-UHFFFAOYSA-N
XLogP3.89
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate?
The IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate (CID 3903709) is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate.
What is the SMILES notation for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate?
The canonical SMILES for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate is O=C(COc1ccc(Br)cc1F)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate?
The InChIKey is FULMFQIJCVNMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O4S/c20-10-5-6-13(12(21)7-10)26-9-16(24)27-8-15-22-18(25)17-11-3-1-2-4-14(11)28-19(17)23-15/h5-7H,1-4,8-9H2,(H,22,23,25).
What are the key properties of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate?
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate has a molecular weight of 467.32 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate is sourced from PubChem (CID 3903709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).