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

C13H14N2O3S — CID 7309632

IUPAC(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate
SMILESCC(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C13H14N2O3S/c1-7(16)18-6-10-14-12(17)11-8-4-2-3-5-9(8)19-13(11)15-10/h2-6H2,1H3,(H,14,15,17)
InChIKeyYXTIHAVNHIEOAB-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.93
Rot. Bonds2

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

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate (PubChem CID 7309632) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate.

Molecular Properties

Compound Name(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate
PubChem CID7309632
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate
SMILESCC(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C13H14N2O3S/c1-7(16)18-6-10-14-12(17)11-8-4-2-3-5-9(8)19-13(11)15-10/h2-6H2,1H3,(H,14,15,17)
InChIKeyYXTIHAVNHIEOAB-UHFFFAOYSA-N
XLogP1.93
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 acetate?
The IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate (CID 7309632) is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate.
What is the SMILES notation for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate?
The canonical SMILES for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate is CC(=O)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 acetate?
The InChIKey is YXTIHAVNHIEOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7(16)18-6-10-14-12(17)11-8-4-2-3-5-9(8)19-13(11)15-10/h2-6H2,1H3,(H,14,15,17).
What are the key properties of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate?
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate has a molecular weight of 278.33 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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 acetate is sourced from PubChem (CID 7309632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).