4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide

C14H16Cl2N6O2S2 — CID 13371659

IUPAC4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc3nc(Cl)nc(N4CCS(=O)CC4)c3nc2Cl)CC1
InChIInChI=1S/C14H16Cl2N6O2S2/c15-10-13(22-3-7-26(24)8-4-22)18-11-9(17-10)12(20-14(16)19-11)21-1-5-25(23)6-2-21/h1-8H2
InChIKeyUBPYGLVJLNAUFR-UHFFFAOYSA-N
MW435.36 g/mol
LogP0.86
Rot. Bonds2

About 4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide

4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide (PubChem CID 13371659) has the molecular formula C14H16Cl2N6O2S2 and a molecular weight of 435.36 g/mol. Its IUPAC name is 4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide
PubChem CID13371659
Molecular FormulaC14H16Cl2N6O2S2
Molecular Weight435.36 g/mol
Exact Mass434.02
IUPAC Name4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc3nc(Cl)nc(N4CCS(=O)CC4)c3nc2Cl)CC1
InChIInChI=1S/C14H16Cl2N6O2S2/c15-10-13(22-3-7-26(24)8-4-22)18-11-9(17-10)12(20-14(16)19-11)21-1-5-25(23)6-2-21/h1-8H2
InChIKeyUBPYGLVJLNAUFR-UHFFFAOYSA-N
XLogP0.86
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide (CID 13371659) is 4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide is O=S1CCN(c2nc3nc(Cl)nc(N4CCS(=O)CC4)c3nc2Cl)CC1.
What is the InChIKey of 4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide?
The InChIKey is UBPYGLVJLNAUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N6O2S2/c15-10-13(22-3-7-26(24)8-4-22)18-11-9(17-10)12(20-14(16)19-11)21-1-5-25(23)6-2-21/h1-8H2.
What are the key properties of 4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide?
4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide has a molecular weight of 435.36 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dichloro-7-(1-oxo-1,4-thiazinan-4-yl)pteridin-4-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 13371659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).