1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea

C17H14Cl2N2O3S — CID 121133696

About 1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea

1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea (PubChem CID 121133696) has the molecular formula C17H14Cl2N2O3S and a molecular weight of 397.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea
• PubChem CID: 121133696
• Molecular Formula: C17H14Cl2N2O3S
• Molecular Weight: 397.28 g/mol
• Exact Mass: 396.01
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea
• SMILES: O=C(NCc1ccc(C(O)c2ccco2)s1)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C17H14Cl2N2O3S/c18-12-5-3-10(8-13(12)19)21-17(23)20-9-11-4-6-15(25-11)16(22)14-2-1-7-24-14/h1-8,16,22H,9H2,(H2,20,21,23)
• InChIKey: GYWLHGPXFBAQES-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 74.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.28
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea?

The IUPAC name of 1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea (CID 121133696) is 1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea?

The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea is O=C(NCc1ccc(C(O)c2ccco2)s1)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea?

The InChIKey is GYWLHGPXFBAQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3S/c18-12-5-3-10(8-13(12)19)21-17(23)20-9-11-4-6-15(25-11)16(22)14-2-1-7-24-14/h1-8,16,22H,9H2,(H2,20,21,23).

What are the key properties of 1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea?

1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea has a molecular weight of 397.28 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-3-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]urea is sourced from PubChem (CID 121133696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).