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

C23H20BrN3O2S — CID 46361269

IUPAC1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea
SMILESCCN1C(=O)c2ccccc2Sc2cc(NC(=O)Nc3ccc(Br)c(C)c3)ccc21
InChIInChI=1S/C23H20BrN3O2S/c1-3-27-19-11-9-16(26-23(29)25-15-8-10-18(24)14(2)12-15)13-21(19)30-20-7-5-4-6-17(20)22(27)28/h4-13H,3H2,1-2H3,(H2,25,26,29)
InChIKeyYREHEKKAVCBHIN-UHFFFAOYSA-N
MW482.40 g/mol
LogP6.53
Rot. Bonds3

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

1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea (PubChem CID 46361269) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea
PubChem CID46361269
Molecular FormulaC23H20BrN3O2S
Molecular Weight482.40 g/mol
Exact Mass481.05
IUPAC Name1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea
SMILESCCN1C(=O)c2ccccc2Sc2cc(NC(=O)Nc3ccc(Br)c(C)c3)ccc21
InChIInChI=1S/C23H20BrN3O2S/c1-3-27-19-11-9-16(26-23(29)25-15-8-10-18(24)14(2)12-15)13-21(19)30-20-7-5-4-6-17(20)22(27)28/h4-13H,3H2,1-2H3,(H2,25,26,29)
InChIKeyYREHEKKAVCBHIN-UHFFFAOYSA-N
XLogP6.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea (CID 46361269) is 1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea is CCN1C(=O)c2ccccc2Sc2cc(NC(=O)Nc3ccc(Br)c(C)c3)ccc21.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea?
The InChIKey is YREHEKKAVCBHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c1-3-27-19-11-9-16(26-23(29)25-15-8-10-18(24)14(2)12-15)13-21(19)30-20-7-5-4-6-17(20)22(27)28/h4-13H,3H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea?
1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea has a molecular weight of 482.40 g/mol, XLogP of 6.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea is sourced from PubChem (CID 46361269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).