1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea

C22H22ClN3OS — CID 7525919

About 1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea

1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea (PubChem CID 7525919) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea
• PubChem CID: 7525919
• Molecular Formula: C22H22ClN3OS
• Molecular Weight: 411.96 g/mol
• Exact Mass: 411.12
• IUPAC Name: 1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea
• SMILES: O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C22H22ClN3OS/c23-18-7-9-19(10-8-18)25-22(27)24-14-20(21-6-3-13-28-21)26-12-11-16-4-1-2-5-17(16)15-26/h1-10,13,20H,11-12,14-15H2,(H2,24,25,27)/t20-/m0/s1
• InChIKey: XPZIIYXZNNHRDR-FQEVSTJZSA-N
• XLogP: 5.32
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.96
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea (CID 7525919) is 1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea is O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)Nc1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea?

The InChIKey is XPZIIYXZNNHRDR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c23-18-7-9-19(10-8-18)25-22(27)24-14-20(21-6-3-13-28-21)26-12-11-16-4-1-2-5-17(16)15-26/h1-10,13,20H,11-12,14-15H2,(H2,24,25,27)/t20-/m0/s1.

What are the key properties of 1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea?

1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea has a molecular weight of 411.96 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 7525919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).