1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea

C21H22ClN3OS — CID 22510306

About 1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea

1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea (PubChem CID 22510306) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea
• PubChem CID: 22510306
• Molecular Formula: C21H22ClN3OS
• Molecular Weight: 399.95 g/mol
• Exact Mass: 399.12
• IUPAC Name: 1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea
• SMILES: CC(NC(=O)Nc1cccc(Cl)c1)c1c(-n2cccc2)sc2c1CCCC2
• InChI: InChI=1S/C21H22ClN3OS/c1-14(23-21(26)24-16-8-6-7-15(22)13-16)19-17-9-2-3-10-18(17)27-20(19)25-11-4-5-12-25/h4-8,11-14H,2-3,9-10H2,1H3,(H2,23,24,26)
• InChIKey: UJEGHNBWHOZZLP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 46.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.95
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea?

The IUPAC name of 1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea (CID 22510306) is 1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea.

What is the SMILES notation for 1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea?

The canonical SMILES for 1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea is CC(NC(=O)Nc1cccc(Cl)c1)c1c(-n2cccc2)sc2c1CCCC2.

What is the InChIKey of 1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea?

The InChIKey is UJEGHNBWHOZZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-14(23-21(26)24-16-8-6-7-15(22)13-16)19-17-9-2-3-10-18(17)27-20(19)25-11-4-5-12-25/h4-8,11-14H,2-3,9-10H2,1H3,(H2,23,24,26).

What are the key properties of 1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea?

1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea has a molecular weight of 399.95 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea is sourced from PubChem (CID 22510306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).