3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide

C18H12BrIN4O3S — CID 176613905

IUPAC3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide
SMILESO=S1(=O)CC(n2cc(-c3ncnc4oc(Br)cc34)c(-c3ccc(I)cc3)n2)C1
InChIInChI=1S/C18H12BrIN4O3S/c19-15-5-13-17(21-9-22-18(13)27-15)14-6-24(12-7-28(25,26)8-12)23-16(14)10-1-3-11(20)4-2-10/h1-6,9,12H,7-8H2
InChIKeyWVAMORZQYGPTHB-UHFFFAOYSA-N
MW571.19 g/mol
LogP4.09
Rot. Bonds3

About 3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide

3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide (PubChem CID 176613905) has the molecular formula C18H12BrIN4O3S and a molecular weight of 571.19 g/mol. Its IUPAC name is 3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide
PubChem CID176613905
Molecular FormulaC18H12BrIN4O3S
Molecular Weight571.19 g/mol
Exact Mass569.89
IUPAC Name3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide
SMILESO=S1(=O)CC(n2cc(-c3ncnc4oc(Br)cc34)c(-c3ccc(I)cc3)n2)C1
InChIInChI=1S/C18H12BrIN4O3S/c19-15-5-13-17(21-9-22-18(13)27-15)14-6-24(12-7-28(25,26)8-12)23-16(14)10-1-3-11(20)4-2-10/h1-6,9,12H,7-8H2
InChIKeyWVAMORZQYGPTHB-UHFFFAOYSA-N
XLogP4.09
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.19
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide?
The IUPAC name of 3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide (CID 176613905) is 3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide.
What is the SMILES notation for 3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide?
The canonical SMILES for 3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide is O=S1(=O)CC(n2cc(-c3ncnc4oc(Br)cc34)c(-c3ccc(I)cc3)n2)C1.
What is the InChIKey of 3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide?
The InChIKey is WVAMORZQYGPTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrIN4O3S/c19-15-5-13-17(21-9-22-18(13)27-15)14-6-24(12-7-28(25,26)8-12)23-16(14)10-1-3-11(20)4-2-10/h1-6,9,12H,7-8H2.
What are the key properties of 3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide?
3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide has a molecular weight of 571.19 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide is sourced from PubChem (CID 176613905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).