ethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate

C12H15N3O3S2 — CID 164989710

IUPACethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSC1=Nc2c(c(=S)n(C)c(=O)n2C)C1
InChIInChI=1S/C12H15N3O3S2/c1-4-18-9(16)6-20-8-5-7-10(13-8)14(2)12(17)15(3)11(7)19/h4-6H2,1-3H3
InChIKeySOXIIIWOSFKABY-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.34
Rot. Bonds3

About ethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate

ethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate (PubChem CID 164989710) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate
PubChem CID164989710
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Nameethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSC1=Nc2c(c(=S)n(C)c(=O)n2C)C1
InChIInChI=1S/C12H15N3O3S2/c1-4-18-9(16)6-20-8-5-7-10(13-8)14(2)12(17)15(3)11(7)19/h4-6H2,1-3H3
InChIKeySOXIIIWOSFKABY-UHFFFAOYSA-N
XLogP1.34
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate (CID 164989710) is ethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate is CCOC(=O)CSC1=Nc2c(c(=S)n(C)c(=O)n2C)C1.
What is the InChIKey of ethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate?
The InChIKey is SOXIIIWOSFKABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-4-18-9(16)6-20-8-5-7-10(13-8)14(2)12(17)15(3)11(7)19/h4-6H2,1-3H3.
What are the key properties of ethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate?
ethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate has a molecular weight of 313.40 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 164989710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).