4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine

C14H17ClN2S — CID 87311547

IUPAC4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine
SMILESC=CCc1sc2ncnc(Cl)c2c1CCCCC
InChIInChI=1S/C14H17ClN2S/c1-3-5-6-8-10-11(7-4-2)18-14-12(10)13(15)16-9-17-14/h4,9H,2-3,5-8H2,1H3
InChIKeyQVUZROIHFQFIDF-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.81
Rot. Bonds6

About 4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine

4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine (PubChem CID 87311547) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine
PubChem CID87311547
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine
SMILESC=CCc1sc2ncnc(Cl)c2c1CCCCC
InChIInChI=1S/C14H17ClN2S/c1-3-5-6-8-10-11(7-4-2)18-14-12(10)13(15)16-9-17-14/h4,9H,2-3,5-8H2,1H3
InChIKeyQVUZROIHFQFIDF-UHFFFAOYSA-N
XLogP4.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine (CID 87311547) is 4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine is C=CCc1sc2ncnc(Cl)c2c1CCCCC.
What is the InChIKey of 4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine?
The InChIKey is QVUZROIHFQFIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-3-5-6-8-10-11(7-4-2)18-14-12(10)13(15)16-9-17-14/h4,9H,2-3,5-8H2,1H3.
What are the key properties of 4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine?
4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine has a molecular weight of 280.82 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-pentyl-6-prop-2-enylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 87311547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).