methyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate

C16H16BrN5O4S2 — CID 122432316

IUPACmethyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate
SMILESCOS(=O)(=O)Nc1cncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)c1
InChIInChI=1S/C16H16BrN5O4S2/c1-25-28(23,24)21-11-6-10(7-18-8-11)13-15-14(12(17)9-27-15)20-16(19-13)22-2-4-26-5-3-22/h6-9,21H,2-5H2,1H3
InChIKeyQXBATNQNKVZDOY-UHFFFAOYSA-N
MW486.37 g/mol
LogP2.66
Rot. Bonds5

About methyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate

methyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate (PubChem CID 122432316) has the molecular formula C16H16BrN5O4S2 and a molecular weight of 486.37 g/mol. Its IUPAC name is methyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate.

Molecular Properties

Compound Namemethyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate
PubChem CID122432316
Molecular FormulaC16H16BrN5O4S2
Molecular Weight486.37 g/mol
Exact Mass484.98
IUPAC Namemethyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate
SMILESCOS(=O)(=O)Nc1cncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)c1
InChIInChI=1S/C16H16BrN5O4S2/c1-25-28(23,24)21-11-6-10(7-18-8-11)13-15-14(12(17)9-27-15)20-16(19-13)22-2-4-26-5-3-22/h6-9,21H,2-5H2,1H3
InChIKeyQXBATNQNKVZDOY-UHFFFAOYSA-N
XLogP2.66
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate?
The IUPAC name of methyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate (CID 122432316) is methyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate.
What is the SMILES notation for methyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate?
The canonical SMILES for methyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate is COS(=O)(=O)Nc1cncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)c1.
What is the InChIKey of methyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate?
The InChIKey is QXBATNQNKVZDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O4S2/c1-25-28(23,24)21-11-6-10(7-18-8-11)13-15-14(12(17)9-27-15)20-16(19-13)22-2-4-26-5-3-22/h6-9,21H,2-5H2,1H3.
What are the key properties of methyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate?
methyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate has a molecular weight of 486.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-pyridinyl]sulfamate is sourced from PubChem (CID 122432316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).