3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one

C11H13ClN2OS — CID 102685321

IUPAC3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CCCCCl)cnc12
InChIInChI=1S/C11H13ClN2OS/c1-8-6-16-10-9(8)13-7-14(11(10)15)5-3-2-4-12/h6-7H,2-5H2,1H3
InChIKeyPHGSVJTWHLYNNI-UHFFFAOYSA-N
MW256.76 g/mol
LogP2.79
Rot. Bonds4

About 3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one

3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 102685321) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID102685321
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CCCCCl)cnc12
InChIInChI=1S/C11H13ClN2OS/c1-8-6-16-10-9(8)13-7-14(11(10)15)5-3-2-4-12/h6-7H,2-5H2,1H3
InChIKeyPHGSVJTWHLYNNI-UHFFFAOYSA-N
XLogP2.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-heptyl-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685714
7-methyl-3-(3-methylbut-3-enyl)thieno[3,2-d]pyrimidin-4-one
CID 102685683
7-methyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 102685602
3-[(E)-3-chloroprop-2-enyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685617
3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 39834339
7-methyl-3-(3-methyl-2-oxobutyl)thieno[3,2-d]pyrimidin-4-one
CID 102685394
3-[(3,5-dimethylphenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685812
3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 39804649
3-[(2,6-dichlorophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685639
3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685564
7-methyl-3-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrimidin-4-one
CID 102685622
1-[3-(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propyl]piperidine-3-carboxamide
CID 45202620

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one (CID 102685321) is 3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one is Cc1csc2c(=O)n(CCCCCl)cnc12.
What is the InChIKey of 3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is PHGSVJTWHLYNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c1-8-6-16-10-9(8)13-7-14(11(10)15)5-3-2-4-12/h6-7H,2-5H2,1H3.
What are the key properties of 3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one?
3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 256.76 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 102685321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).