3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide

C12H14BrN3O2S2 — CID 21023511

IUPAC3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide
SMILESCSc1ncc2c(n1)N(C1CCCC1)S(=O)(=O)C(Br)=C2
InChIInChI=1S/C12H14BrN3O2S2/c1-19-12-14-7-8-6-10(13)20(17,18)16(11(8)15-12)9-4-2-3-5-9/h6-7,9H,2-5H2,1H3
InChIKeyLXEHMHIYRXUJKL-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.98
Rot. Bonds2

About 3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide

3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide (PubChem CID 21023511) has the molecular formula C12H14BrN3O2S2 and a molecular weight of 376.30 g/mol. Its IUPAC name is 3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide.

Molecular Properties

Compound Name3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide
PubChem CID21023511
Molecular FormulaC12H14BrN3O2S2
Molecular Weight376.30 g/mol
Exact Mass374.97
IUPAC Name3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide
SMILESCSc1ncc2c(n1)N(C1CCCC1)S(=O)(=O)C(Br)=C2
InChIInChI=1S/C12H14BrN3O2S2/c1-19-12-14-7-8-6-10(13)20(17,18)16(11(8)15-12)9-4-2-3-5-9/h6-7,9H,2-5H2,1H3
InChIKeyLXEHMHIYRXUJKL-UHFFFAOYSA-N
XLogP2.98
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide?
The IUPAC name of 3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide (CID 21023511) is 3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide.
What is the SMILES notation for 3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide?
The canonical SMILES for 3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide is CSc1ncc2c(n1)N(C1CCCC1)S(=O)(=O)C(Br)=C2.
What is the InChIKey of 3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide?
The InChIKey is LXEHMHIYRXUJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S2/c1-19-12-14-7-8-6-10(13)20(17,18)16(11(8)15-12)9-4-2-3-5-9/h6-7,9H,2-5H2,1H3.
What are the key properties of 3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide?
3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide has a molecular weight of 376.30 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-cyclopentyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide is sourced from PubChem (CID 21023511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).