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

C14H16N2O3S2 — CID 717502

IUPACethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C14H16N2O3S2/c1-2-19-10(17)7-20-14-15-12(18)11-8-5-3-4-6-9(8)21-13(11)16-14/h2-7H2,1H3,(H,15,16,18)
InChIKeyPWDOBWRTZNVNCZ-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.52
Rot. Bonds4

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

ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 717502) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID717502
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Nameethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C14H16N2O3S2/c1-2-19-10(17)7-20-14-15-12(18)11-8-5-3-4-6-9(8)21-13(11)16-14/h2-7H2,1H3,(H,15,16,18)
InChIKeyPWDOBWRTZNVNCZ-UHFFFAOYSA-N
XLogP2.52
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

5,6,7,8-Tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
CID 98614
5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 209395
Mls000757023
CID 329038
3-methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 735496
5,6,7,8-Tetrahydro-7-methyl(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 2790041
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-6-methyl-
CID 3148105
Ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 704289
ST039220
CID 719217
2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 767975
ethyl 4-[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate
CID 1580733
Ethyl 4-((5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)butanoate
CID 2131479
2-(Methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol
CID 742749

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (CID 717502) is ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is PWDOBWRTZNVNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-2-19-10(17)7-20-14-15-12(18)11-8-5-3-4-6-9(8)21-13(11)16-14/h2-7H2,1H3,(H,15,16,18).
What are the key properties of ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 324.43 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 717502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).