3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one

C14H19ClN2O2S — CID 118280346

IUPAC3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one
SMILESCCCCCc1cc2c(=O)n(CC(O)CCl)cnc2s1
InChIInChI=1S/C14H19ClN2O2S/c1-2-3-4-5-11-6-12-13(20-11)16-9-17(14(12)19)8-10(18)7-15/h6,9-10,18H,2-5,7-8H2,1H3
InChIKeyZHMLSSZJTIOXTL-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.79
Rot. Bonds7

About 3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one

3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one (PubChem CID 118280346) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one
PubChem CID118280346
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one
SMILESCCCCCc1cc2c(=O)n(CC(O)CCl)cnc2s1
InChIInChI=1S/C14H19ClN2O2S/c1-2-3-4-5-11-6-12-13(20-11)16-9-17(14(12)19)8-10(18)7-15/h6,9-10,18H,2-5,7-8H2,1H3
InChIKeyZHMLSSZJTIOXTL-UHFFFAOYSA-N
XLogP2.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one (CID 118280346) is 3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one is CCCCCc1cc2c(=O)n(CC(O)CCl)cnc2s1.
What is the InChIKey of 3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZHMLSSZJTIOXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-2-3-4-5-11-6-12-13(20-11)16-9-17(14(12)19)8-10(18)7-15/h6,9-10,18H,2-5,7-8H2,1H3.
What are the key properties of 3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one?
3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 314.84 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 118280346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).