5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile

C13H15N3S2 — CID 9114655

IUPAC5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile
SMILESCCc1cc2c(SCCCCC#N)ncnc2s1
InChIInChI=1S/C13H15N3S2/c1-2-10-8-11-12(15-9-16-13(11)18-10)17-7-5-3-4-6-14/h8-9H,2-5,7H2,1H3
InChIKeyUITDEUPCPVEUPU-UHFFFAOYSA-N
MW277.42 g/mol
LogP4.04
Rot. Bonds6

About 5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile

5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile (PubChem CID 9114655) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile.

Molecular Properties

Compound Name5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile
PubChem CID9114655
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile
SMILESCCc1cc2c(SCCCCC#N)ncnc2s1
InChIInChI=1S/C13H15N3S2/c1-2-10-8-11-12(15-9-16-13(11)18-10)17-7-5-3-4-6-14/h8-9H,2-5,7H2,1H3
InChIKeyUITDEUPCPVEUPU-UHFFFAOYSA-N
XLogP4.04
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methylsulfanyl]-6-ethylthieno[2,3-d]pyrimidine
CID 962610
3-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperazin-1-ylpropan-1-one
CID 39162008
4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 17398695
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione
CID 4826571
1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 696855
N-cyclopropyl-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 9265700
5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 55209118
2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 8521681
2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8570411
(2R)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 41113444
4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyridine-2-carboxylic acid
CID 79561759
N-(1-chlorobutan-2-yl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 65027345

Frequently Asked Questions

What is the IUPAC name of 5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile?
The IUPAC name of 5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile (CID 9114655) is 5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile.
What is the SMILES notation for 5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile?
The canonical SMILES for 5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile is CCc1cc2c(SCCCCC#N)ncnc2s1.
What is the InChIKey of 5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile?
The InChIKey is UITDEUPCPVEUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-2-10-8-11-12(15-9-16-13(11)18-10)17-7-5-3-4-6-14/h8-9H,2-5,7H2,1H3.
What are the key properties of 5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile?
5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile has a molecular weight of 277.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentanenitrile is sourced from PubChem (CID 9114655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).