1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea

C28H23N3O3S — CID 46271263

IUPAC1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3)cc1
InChIInChI=1S/C28H23N3O3S/c1-34-22-14-11-20(12-15-22)29-28(33)30-21-13-16-26-24(17-21)31(18-19-7-3-2-4-8-19)27(32)23-9-5-6-10-25(23)35-26/h2-17H,18H2,1H3,(H2,29,30,33)
InChIKeyXUBMERKMVXIJHF-UHFFFAOYSA-N
MW481.58 g/mol
LogP6.65
Rot. Bonds5

About 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea

1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea (PubChem CID 46271263) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
PubChem CID46271263
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Name1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3)cc1
InChIInChI=1S/C28H23N3O3S/c1-34-22-14-11-20(12-15-22)29-28(33)30-21-13-16-26-24(17-21)31(18-19-7-3-2-4-8-19)27(32)23-9-5-6-10-25(23)35-26/h2-17H,18H2,1H3,(H2,29,30,33)
InChIKeyXUBMERKMVXIJHF-UHFFFAOYSA-N
XLogP6.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea (CID 46271263) is 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3)cc1.
What is the InChIKey of 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea?
The InChIKey is XUBMERKMVXIJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-34-22-14-11-20(12-15-22)29-28(33)30-21-13-16-26-24(17-21)31(18-19-7-3-2-4-8-19)27(32)23-9-5-6-10-25(23)35-26/h2-17H,18H2,1H3,(H2,29,30,33).
What are the key properties of 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea?
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea has a molecular weight of 481.58 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 46271263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).