3-hexylthieno[3,2-d]pyrimidin-4-one

C12H16N2OS — CID 115582354

IUPAC3-hexylthieno[3,2-d]pyrimidin-4-one
SMILESCCCCCCn1cnc2ccsc2c1=O
InChIInChI=1S/C12H16N2OS/c1-2-3-4-5-7-14-9-13-10-6-8-16-11(10)12(14)15/h6,8-9H,2-5,7H2,1H3
InChIKeyVLIVQGVMWJUDBK-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.04
Rot. Bonds5

About 3-hexylthieno[3,2-d]pyrimidin-4-one

3-hexylthieno[3,2-d]pyrimidin-4-one (PubChem CID 115582354) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-hexylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-hexylthieno[3,2-d]pyrimidin-4-one
PubChem CID115582354
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name3-hexylthieno[3,2-d]pyrimidin-4-one
SMILESCCCCCCn1cnc2ccsc2c1=O
InChIInChI=1S/C12H16N2OS/c1-2-3-4-5-7-14-9-13-10-6-8-16-11(10)12(14)15/h6,8-9H,2-5,7H2,1H3
InChIKeyVLIVQGVMWJUDBK-UHFFFAOYSA-N
XLogP3.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hexylthieno[3,2-d]pyrimidin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3-nonylthieno[3,2-d]pyrimidin-4-one
CID 115582352
3-(4-methylpentyl)thieno[3,2-d]pyrimidin-4-one
CID 116620736
butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate
CID 54940897
3-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 116620730
3-[3-(2-methylpropylamino)propyl]thieno[3,2-d]pyrimidin-4-one
CID 62563421
3-(2-propan-2-ylsulfonylethyl)thieno[3,2-d]pyrimidin-4-one
CID 106731636
3-(3-anilinopropyl)thieno[3,2-d]pyrimidin-4-one
CID 62563244
tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate
CID 113222482
3-heptyl-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685714
3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid
CID 77005789
3-[2-(2-hydroxyethoxy)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 39754273
3-methyl-4-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-1,2,4-oxadiazol-5-one
CID 146082880

Frequently Asked Questions

What is the IUPAC name of 3-hexylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-hexylthieno[3,2-d]pyrimidin-4-one (CID 115582354) is 3-hexylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-hexylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-hexylthieno[3,2-d]pyrimidin-4-one is CCCCCCn1cnc2ccsc2c1=O.
What is the InChIKey of 3-hexylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is VLIVQGVMWJUDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-2-3-4-5-7-14-9-13-10-6-8-16-11(10)12(14)15/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 3-hexylthieno[3,2-d]pyrimidin-4-one?
3-hexylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 236.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 115582354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).