4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine

C22H26N3O2S+ — CID 123326757

IUPAC4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine
SMILESC[N+]1(C)C=NC(OC2CCC(N)CC2)=C2C(c3cc4ccccc4o3)=CSC21
InChIInChI=1S/C22H26N3O2S/c1-25(2)13-24-21(26-16-9-7-15(23)8-10-16)20-17(12-28-22(20)25)19-11-14-5-3-4-6-18(14)27-19/h3-6,11-13,15-16,22H,7-10,23H2,1-2H3/q+1
InChIKeyNEBLPEPQGWJYHG-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.46
Rot. Bonds3

About 4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine

4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine (PubChem CID 123326757) has the molecular formula C22H26N3O2S+ and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine
PubChem CID123326757
Molecular FormulaC22H26N3O2S+
Molecular Weight396.54 g/mol
Exact Mass396.17
IUPAC Name4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine
SMILESC[N+]1(C)C=NC(OC2CCC(N)CC2)=C2C(c3cc4ccccc4o3)=CSC21
InChIInChI=1S/C22H26N3O2S/c1-25(2)13-24-21(26-16-9-7-15(23)8-10-16)20-17(12-28-22(20)25)19-11-14-5-3-4-6-18(14)27-19/h3-6,11-13,15-16,22H,7-10,23H2,1-2H3/q+1
InChIKeyNEBLPEPQGWJYHG-UHFFFAOYSA-N
XLogP4.46
TPSA60.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine?
The IUPAC name of 4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine (CID 123326757) is 4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine.
What is the SMILES notation for 4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine?
The canonical SMILES for 4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine is C[N+]1(C)C=NC(OC2CCC(N)CC2)=C2C(c3cc4ccccc4o3)=CSC21.
What is the InChIKey of 4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine?
The InChIKey is NEBLPEPQGWJYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N3O2S/c1-25(2)13-24-21(26-16-9-7-15(23)8-10-16)20-17(12-28-22(20)25)19-11-14-5-3-4-6-18(14)27-19/h3-6,11-13,15-16,22H,7-10,23H2,1-2H3/q+1.
What are the key properties of 4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine?
4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine has a molecular weight of 396.54 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-benzofuran-2-yl)-1,1-dimethyl-7aH-thieno[2,3-d]pyrimidin-1-ium-4-yl]oxy]cyclohexan-1-amine is sourced from PubChem (CID 123326757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).