ethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate

C13H14N2O3S — CID 156593567

IUPACethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CCC2=C(C1)C1C(=O)N=CN=C1S2
InChIInChI=1S/C13H14N2O3S/c1-2-18-13(17)7-3-4-9-8(5-7)10-11(16)14-6-15-12(10)19-9/h6-7,10H,2-5H2,1H3
InChIKeyXXUTZXZXNROZMH-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.93
Rot. Bonds2

About ethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate

ethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 156593567) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID156593567
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CCC2=C(C1)C1C(=O)N=CN=C1S2
InChIInChI=1S/C13H14N2O3S/c1-2-18-13(17)7-3-4-9-8(5-7)10-11(16)14-6-15-12(10)19-9/h6-7,10H,2-5H2,1H3
InChIKeyXXUTZXZXNROZMH-UHFFFAOYSA-N
XLogP1.93
TPSA68.09 Ų
H-Bond Donors
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 ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate (CID 156593567) is ethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1CCC2=C(C1)C1C(=O)N=CN=C1S2.
What is the InChIKey of ethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XXUTZXZXNROZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-18-13(17)7-3-4-9-8(5-7)10-11(16)14-6-15-12(10)19-9/h6-7,10H,2-5H2,1H3.
What are the key properties of ethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 156593567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).