4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine

C22H22N4OS2 — CID 163603966

IUPAC4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine
SMILES[C-]#[N+]c1c(-c2cccs2)nc(SCc2cccc(CC)c2)nc1N1CCOCC1
InChIInChI=1S/C22H22N4OS2/c1-3-16-6-4-7-17(14-16)15-29-22-24-19(18-8-5-13-28-18)20(23-2)21(25-22)26-9-11-27-12-10-26/h4-8,13-14H,3,9-12,15H2,1H3
InChIKeyHADSUXBPARUURD-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.45
Rot. Bonds6

About 4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine

4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine (PubChem CID 163603966) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine
PubChem CID163603966
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine
SMILES[C-]#[N+]c1c(-c2cccs2)nc(SCc2cccc(CC)c2)nc1N1CCOCC1
InChIInChI=1S/C22H22N4OS2/c1-3-16-6-4-7-17(14-16)15-29-22-24-19(18-8-5-13-28-18)20(23-2)21(25-22)26-9-11-27-12-10-26/h4-8,13-14H,3,9-12,15H2,1H3
InChIKeyHADSUXBPARUURD-UHFFFAOYSA-N
XLogP5.45
TPSA42.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine (CID 163603966) is 4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine is [C-]#[N+]c1c(-c2cccs2)nc(SCc2cccc(CC)c2)nc1N1CCOCC1.
What is the InChIKey of 4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine?
The InChIKey is HADSUXBPARUURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-3-16-6-4-7-17(14-16)15-29-22-24-19(18-8-5-13-28-18)20(23-2)21(25-22)26-9-11-27-12-10-26/h4-8,13-14H,3,9-12,15H2,1H3.
What are the key properties of 4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine?
4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine has a molecular weight of 422.58 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-ethylphenyl)methylsulfanyl]-5-isocyano-6-thiophen-2-ylpyrimidin-4-yl]morpholine is sourced from PubChem (CID 163603966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).