1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea

C23H20ClN3O2S — CID 22511576

About 1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea

1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea (PubChem CID 22511576) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
• PubChem CID: 22511576
• Molecular Formula: C23H20ClN3O2S
• Molecular Weight: 437.95 g/mol
• Exact Mass: 437.10
• IUPAC Name: 1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
• SMILES: CN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCCc3ccc(Cl)cc3)cc21
• InChI: InChI=1S/C23H20ClN3O2S/c1-27-19-14-17(26-23(29)25-13-12-15-6-8-16(24)9-7-15)10-11-21(19)30-20-5-3-2-4-18(20)22(27)28/h2-11,14H,12-13H2,1H3,(H2,25,26,29)
• InChIKey: TXKGLUZNOCLUIU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.95
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?

The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea (CID 22511576) is 1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea.

What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?

The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea is CN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCCc3ccc(Cl)cc3)cc21.

What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?

The InChIKey is TXKGLUZNOCLUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-27-19-14-17(26-23(29)25-13-12-15-6-8-16(24)9-7-15)10-11-21(19)30-20-5-3-2-4-18(20)22(27)28/h2-11,14H,12-13H2,1H3,(H2,25,26,29).

What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?

1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea has a molecular weight of 437.95 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea is sourced from PubChem (CID 22511576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).