N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide

C25H25FN4O3S2 — CID 162672953

IUPACN'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide
SMILESCCCCC/C(=N\S(=O)(=O)Cc1ccccc1)Nc1ccc(Oc2ncnc3ccsc23)c(F)c1
InChIInChI=1S/C25H25FN4O3S2/c1-2-3-5-10-23(30-35(31,32)16-18-8-6-4-7-9-18)29-19-11-12-22(20(26)15-19)33-25-24-21(13-14-34-24)27-17-28-25/h4,6-9,11-15,17H,2-3,5,10,16H2,1H3,(H,29,30)
InChIKeyPCTYUPOIJONNGA-UHFFFAOYSA-N
MW512.63 g/mol
LogP6.54
Rot. Bonds10

About N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide

N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide (PubChem CID 162672953) has the molecular formula C25H25FN4O3S2 and a molecular weight of 512.63 g/mol. Its IUPAC name is N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide.

Molecular Properties

Compound NameN'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide
PubChem CID162672953
Molecular FormulaC25H25FN4O3S2
Molecular Weight512.63 g/mol
Exact Mass512.14
IUPAC NameN'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide
SMILESCCCCC/C(=N\S(=O)(=O)Cc1ccccc1)Nc1ccc(Oc2ncnc3ccsc23)c(F)c1
InChIInChI=1S/C25H25FN4O3S2/c1-2-3-5-10-23(30-35(31,32)16-18-8-6-4-7-9-18)29-19-11-12-22(20(26)15-19)33-25-24-21(13-14-34-24)27-17-28-25/h4,6-9,11-15,17H,2-3,5,10,16H2,1H3,(H,29,30)
InChIKeyPCTYUPOIJONNGA-UHFFFAOYSA-N
XLogP6.54
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide?
The IUPAC name of N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide (CID 162672953) is N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide.
What is the SMILES notation for N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide?
The canonical SMILES for N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide is CCCCC/C(=N\S(=O)(=O)Cc1ccccc1)Nc1ccc(Oc2ncnc3ccsc23)c(F)c1.
What is the InChIKey of N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide?
The InChIKey is PCTYUPOIJONNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S2/c1-2-3-5-10-23(30-35(31,32)16-18-8-6-4-7-9-18)29-19-11-12-22(20(26)15-19)33-25-24-21(13-14-34-24)27-17-28-25/h4,6-9,11-15,17H,2-3,5,10,16H2,1H3,(H,29,30).
What are the key properties of N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide?
N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide has a molecular weight of 512.63 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide is sourced from PubChem (CID 162672953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).