1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

C18H21N3O3S — CID 86841700

About 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 86841700) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
• PubChem CID: 86841700
• Molecular Formula: C18H21N3O3S
• Molecular Weight: 359.45 g/mol
• Exact Mass: 359.13
• IUPAC Name: 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
• SMILES: CCOc1cccc2cc(C(C)NC(=O)NCc3cnc(C)s3)oc12
• InChI: InChI=1S/C18H21N3O3S/c1-4-23-15-7-5-6-13-8-16(24-17(13)15)11(2)21-18(22)20-10-14-9-19-12(3)25-14/h5-9,11H,4,10H2,1-3H3,(H2,20,21,22)
• InChIKey: CKYJLRQODAMTAU-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.45
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?

The IUPAC name of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 86841700) is 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

What is the SMILES notation for 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?

The canonical SMILES for 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is CCOc1cccc2cc(C(C)NC(=O)NCc3cnc(C)s3)oc12.

What is the InChIKey of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?

The InChIKey is CKYJLRQODAMTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-4-23-15-7-5-6-13-8-16(24-17(13)15)11(2)21-18(22)20-10-14-9-19-12(3)25-14/h5-9,11H,4,10H2,1-3H3,(H2,20,21,22).

What are the key properties of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?

1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 359.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 86841700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).