4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium

C7H6ClN2S+ — CID 123457238

IUPAC4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium
SMILESC[n+]1cnc2ccsc2c1Cl
InChIInChI=1S/C7H6ClN2S/c1-10-4-9-5-2-3-11-6(5)7(10)8/h2-4H,1H3/q+1
InChIKeyGCPMEUMHIKMEDW-UHFFFAOYSA-N
MW185.66 g/mol
LogP1.77
Rot. Bonds

About 4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium

4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium (PubChem CID 123457238) has the molecular formula C7H6ClN2S+ and a molecular weight of 185.66 g/mol. Its IUPAC name is 4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium.

Molecular Properties

Compound Name4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium
PubChem CID123457238
Molecular FormulaC7H6ClN2S+
Molecular Weight185.66 g/mol
Exact Mass184.99
IUPAC Name4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium
SMILESC[n+]1cnc2ccsc2c1Cl
InChIInChI=1S/C7H6ClN2S/c1-10-4-9-5-2-3-11-6(5)7(10)8/h2-4H,1H3/q+1
InChIKeyGCPMEUMHIKMEDW-UHFFFAOYSA-N
XLogP1.77
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.66
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium?
The IUPAC name of 4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium (CID 123457238) is 4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium.
What is the SMILES notation for 4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium?
The canonical SMILES for 4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium is C[n+]1cnc2ccsc2c1Cl.
What is the InChIKey of 4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium?
The InChIKey is GCPMEUMHIKMEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN2S/c1-10-4-9-5-2-3-11-6(5)7(10)8/h2-4H,1H3/q+1.
What are the key properties of 4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium?
4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium has a molecular weight of 185.66 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 123457238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).