3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea

C33H24N6O2S4 — CID 90891757

About 3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea

3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea (PubChem CID 90891757) has the molecular formula C33H24N6O2S4 and a molecular weight of 664.86 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea.

Molecular Properties

• Compound Name: 3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea
• PubChem CID: 90891757
• Molecular Formula: C33H24N6O2S4
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.08
• IUPAC Name: 3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea
• SMILES: O=C(Nc1cc2ccccc2s1)N(c1ncc(-c2ccccc2)s1)N(C(=O)Nc1cc2ccccc2s1)c1ncc(C2CC2)s1
• InChI: InChI=1S/C33H24N6O2S4/c40-30(36-28-16-22-10-4-6-12-24(22)42-28)38(32-34-18-26(44-32)20-8-2-1-3-9-20)39(33-35-19-27(45-33)21-14-15-21)31(41)37-29-17-23-11-5-7-13-25(23)43-29/h1-13,16-19,21H,14-15H2,(H,36,40)(H,37,41)
• InChIKey: HQKVXUPOMXBORP-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea?

The IUPAC name of 3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea (CID 90891757) is 3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea.

What is the SMILES notation for 3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea?

The canonical SMILES for 3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea is O=C(Nc1cc2ccccc2s1)N(c1ncc(-c2ccccc2)s1)N(C(=O)Nc1cc2ccccc2s1)c1ncc(C2CC2)s1.

What is the InChIKey of 3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea?

The InChIKey is HQKVXUPOMXBORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N6O2S4/c40-30(36-28-16-22-10-4-6-12-24(22)42-28)38(32-34-18-26(44-32)20-8-2-1-3-9-20)39(33-35-19-27(45-33)21-14-15-21)31(41)37-29-17-23-11-5-7-13-25(23)43-29/h1-13,16-19,21H,14-15H2,(H,36,40)(H,37,41).

What are the key properties of 3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea?

3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea has a molecular weight of 664.86 g/mol, XLogP of 10.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzothiophen-2-yl)-1-[1-benzothiophen-2-ylcarbamoyl-(5-cyclopropyl-1,3-thiazol-2-yl)amino]-1-(5-phenyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 90891757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).