7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C10H10N4OS — CID 10657332

IUPAC7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCOCn1cc(C#N)c2c(=S)nc[nH]c21
InChIInChI=1S/C10H10N4OS/c1-2-15-6-14-4-7(3-11)8-9(14)12-5-13-10(8)16/h4-5H,2,6H2,1H3,(H,12,13,16)
InChIKeyLRZSGNYMEYFMOF-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.96
Rot. Bonds3

About 7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 10657332) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is 7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID10657332
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC Name7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCOCn1cc(C#N)c2c(=S)nc[nH]c21
InChIInChI=1S/C10H10N4OS/c1-2-15-6-14-4-7(3-11)8-9(14)12-5-13-10(8)16/h4-5H,2,6H2,1H3,(H,12,13,16)
InChIKeyLRZSGNYMEYFMOF-UHFFFAOYSA-N
XLogP1.96
TPSA66.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 10657332) is 7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCOCn1cc(C#N)c2c(=S)nc[nH]c21.
What is the InChIKey of 7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is LRZSGNYMEYFMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS/c1-2-15-6-14-4-7(3-11)8-9(14)12-5-13-10(8)16/h4-5H,2,6H2,1H3,(H,12,13,16).
What are the key properties of 7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 234.28 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethoxymethyl)-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 10657332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).