N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide

C18H17FN4OS — CID 123273345

IUPACN'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide
SMILESCC=C/C(N)=N\c1nc(C(C)(O)c2ccc(F)cc2)nc2ccsc12
InChIInChI=1S/C18H17FN4OS/c1-3-4-14(20)22-16-15-13(9-10-25-15)21-17(23-16)18(2,24)11-5-7-12(19)8-6-11/h3-10,24H,1-2H3,(H2,20,21,22,23)
InChIKeyKVPCVWJAFZNFHD-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.65
Rot. Bonds4

About N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide

N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide (PubChem CID 123273345) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide.

Molecular Properties

Compound NameN'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide
PubChem CID123273345
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC NameN'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide
SMILESCC=C/C(N)=N\c1nc(C(C)(O)c2ccc(F)cc2)nc2ccsc12
InChIInChI=1S/C18H17FN4OS/c1-3-4-14(20)22-16-15-13(9-10-25-15)21-17(23-16)18(2,24)11-5-7-12(19)8-6-11/h3-10,24H,1-2H3,(H2,20,21,22,23)
InChIKeyKVPCVWJAFZNFHD-UHFFFAOYSA-N
XLogP3.65
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide?
The IUPAC name of N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide (CID 123273345) is N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide.
What is the SMILES notation for N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide?
The canonical SMILES for N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide is CC=C/C(N)=N\c1nc(C(C)(O)c2ccc(F)cc2)nc2ccsc12.
What is the InChIKey of N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide?
The InChIKey is KVPCVWJAFZNFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-3-4-14(20)22-16-15-13(9-10-25-15)21-17(23-16)18(2,24)11-5-7-12(19)8-6-11/h3-10,24H,1-2H3,(H2,20,21,22,23).
What are the key properties of N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide?
N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide has a molecular weight of 356.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-(4-fluorophenyl)-1-hydroxyethyl]thieno[3,2-d]pyrimidin-4-yl]but-2-enimidamide is sourced from PubChem (CID 123273345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).