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

C14H16N2O3S — CID 78181744

IUPACethyl 2-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate
SMILESCCOC(=O)CC1=NC(=O)C2C(=N1)SC1=C2CCCC1
InChIInChI=1S/C14H16N2O3S/c1-2-19-11(17)7-10-15-13(18)12-8-5-3-4-6-9(8)20-14(12)16-10/h12H,2-7H2,1H3
InChIKeyHEZNIJOYPKTUQP-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.47
Rot. Bonds3

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

ethyl 2-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate (PubChem CID 78181744) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 2-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate
PubChem CID78181744
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 2-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate
SMILESCCOC(=O)CC1=NC(=O)C2C(=N1)SC1=C2CCCC1
InChIInChI=1S/C14H16N2O3S/c1-2-19-11(17)7-10-15-13(18)12-8-5-3-4-6-9(8)20-14(12)16-10/h12H,2-7H2,1H3
InChIKeyHEZNIJOYPKTUQP-UHFFFAOYSA-N
XLogP2.47
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate?
The IUPAC name of ethyl 2-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate (CID 78181744) is ethyl 2-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate?
The canonical SMILES for ethyl 2-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate is CCOC(=O)CC1=NC(=O)C2C(=N1)SC1=C2CCCC1.
What is the InChIKey of ethyl 2-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate?
The InChIKey is HEZNIJOYPKTUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-19-11(17)7-10-15-13(18)12-8-5-3-4-6-9(8)20-14(12)16-10/h12H,2-7H2,1H3.
What are the key properties of ethyl 2-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate?
ethyl 2-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate has a molecular weight of 292.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate is sourced from PubChem (CID 78181744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).