4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine

C12H15ClN2O2S2 — CID 66104694

IUPAC4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(S(=O)(=O)CC(C)CCl)c2c1C
InChIInChI=1S/C12H15ClN2O2S2/c1-7(4-13)5-19(16,17)12-10-8(2)9(3)18-11(10)14-6-15-12/h6-7H,4-5H2,1-3H3
InChIKeyAYNSADHOMDZUFD-UHFFFAOYSA-N
MW318.85 g/mol
LogP2.96
Rot. Bonds4

About 4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine

4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 66104694) has the molecular formula C12H15ClN2O2S2 and a molecular weight of 318.85 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID66104694
Molecular FormulaC12H15ClN2O2S2
Molecular Weight318.85 g/mol
Exact Mass318.03
IUPAC Name4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(S(=O)(=O)CC(C)CCl)c2c1C
InChIInChI=1S/C12H15ClN2O2S2/c1-7(4-13)5-19(16,17)12-10-8(2)9(3)18-11(10)14-6-15-12/h6-7H,4-5H2,1-3H3
InChIKeyAYNSADHOMDZUFD-UHFFFAOYSA-N
XLogP2.96
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine (CID 66104694) is 4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2ncnc(S(=O)(=O)CC(C)CCl)c2c1C.
What is the InChIKey of 4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is AYNSADHOMDZUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S2/c1-7(4-13)5-19(16,17)12-10-8(2)9(3)18-11(10)14-6-15-12/h6-7H,4-5H2,1-3H3.
What are the key properties of 4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine?
4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 318.85 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpropyl)sulfonyl-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 66104694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).