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

C13H15N3O2S2 — CID 658260

IUPACmethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C13H15N3O2S2/c1-18-9(17)6-19-13-15-11(14)10-7-4-2-3-5-8(7)20-12(10)16-13/h2-6H2,1H3,(H2,14,15,16)
InChIKeyGRWLZQHDZLJPMI-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.42
Rot. Bonds3

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

methyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 658260) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is methyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID658260
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Namemethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C13H15N3O2S2/c1-18-9(17)6-19-13-15-11(14)10-7-4-2-3-5-8(7)20-12(10)16-13/h2-6H2,1H3,(H2,14,15,16)
InChIKeyGRWLZQHDZLJPMI-UHFFFAOYSA-N
XLogP2.42
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (CID 658260) is methyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3.
What is the InChIKey of methyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is GRWLZQHDZLJPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-18-9(17)6-19-13-15-11(14)10-7-4-2-3-5-8(7)20-12(10)16-13/h2-6H2,1H3,(H2,14,15,16).
What are the key properties of methyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 309.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 658260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).