1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine

C20H23N3O2S — CID 17446643

IUPAC1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCCOc1cc2c(cc1CNCc1cn[nH]c1-c1cccs1)OC(C)C2
InChIInChI=1S/C20H23N3O2S/c1-3-24-17-8-14-7-13(2)25-18(14)9-15(17)10-21-11-16-12-22-23-20(16)19-5-4-6-26-19/h4-6,8-9,12-13,21H,3,7,10-11H2,1-2H3,(H,22,23)
InChIKeyKFLFXVVMWWNECL-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.15
Rot. Bonds7

About 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine

1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 17446643) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
PubChem CID17446643
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCCOc1cc2c(cc1CNCc1cn[nH]c1-c1cccs1)OC(C)C2
InChIInChI=1S/C20H23N3O2S/c1-3-24-17-8-14-7-13(2)25-18(14)9-15(17)10-21-11-16-12-22-23-20(16)19-5-4-6-26-19/h4-6,8-9,12-13,21H,3,7,10-11H2,1-2H3,(H,22,23)
InChIKeyKFLFXVVMWWNECL-UHFFFAOYSA-N
XLogP4.15
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine (CID 17446643) is 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine is CCOc1cc2c(cc1CNCc1cn[nH]c1-c1cccs1)OC(C)C2.
What is the InChIKey of 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?
The InChIKey is KFLFXVVMWWNECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-3-24-17-8-14-7-13(2)25-18(14)9-15(17)10-21-11-16-12-22-23-20(16)19-5-4-6-26-19/h4-6,8-9,12-13,21H,3,7,10-11H2,1-2H3,(H,22,23).
What are the key properties of 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?
1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 369.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 17446643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).