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

C18H19N3O3S — CID 4050620

IUPAC1-(2-methoxyethyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
SMILESCOCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIInChI=1S/C18H19N3O3S/c1-21-14-11-12(20-18(23)19-9-10-24-2)7-8-16(14)25-15-6-4-3-5-13(15)17(21)22/h3-8,11H,9-10H2,1-2H3,(H2,19,20,23)
InChIKeyWIXCKVCWXFGXEI-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.20
Rot. Bonds4

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

1-(2-methoxyethyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea (PubChem CID 4050620) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
PubChem CID4050620
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name1-(2-methoxyethyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
SMILESCOCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIInChI=1S/C18H19N3O3S/c1-21-14-11-12(20-18(23)19-9-10-24-2)7-8-16(14)25-15-6-4-3-5-13(15)17(21)22/h3-8,11H,9-10H2,1-2H3,(H2,19,20,23)
InChIKeyWIXCKVCWXFGXEI-UHFFFAOYSA-N
XLogP3.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
The IUPAC name of 1-(2-methoxyethyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea (CID 4050620) is 1-(2-methoxyethyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea is COCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2.
What is the InChIKey of 1-(2-methoxyethyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
The InChIKey is WIXCKVCWXFGXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-21-14-11-12(20-18(23)19-9-10-24-2)7-8-16(14)25-15-6-4-3-5-13(15)17(21)22/h3-8,11H,9-10H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(2-methoxyethyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
1-(2-methoxyethyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea has a molecular weight of 357.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea is sourced from PubChem (CID 4050620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).