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

C23H21N3O2S — CID 4050280

IUPAC1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea
SMILESCN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCCc3ccccc3)cc21
InChIInChI=1S/C23H21N3O2S/c1-26-19-15-17(25-23(28)24-14-13-16-7-3-2-4-8-16)11-12-21(19)29-20-10-6-5-9-18(20)22(26)27/h2-12,15H,13-14H2,1H3,(H2,24,25,28)
InChIKeyMVEXHONHGIZRPJ-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.79
Rot. Bonds4

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

1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea (PubChem CID 4050280) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea
PubChem CID4050280
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea
SMILESCN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCCc3ccccc3)cc21
InChIInChI=1S/C23H21N3O2S/c1-26-19-15-17(25-23(28)24-14-13-16-7-3-2-4-8-16)11-12-21(19)29-20-10-6-5-9-18(20)22(26)27/h2-12,15H,13-14H2,1H3,(H2,24,25,28)
InChIKeyMVEXHONHGIZRPJ-UHFFFAOYSA-N
XLogP4.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 22511576
1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 71604381
1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea
CID 4050279
1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 73438606
1-(3-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 4050106
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea
CID 20887938
1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea
CID 22511630
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea
CID 108872082
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
CID 22511563
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
CID 46271263
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 22511663

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea?
The IUPAC name of 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea (CID 4050280) is 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea?
The canonical SMILES for 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea is CN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCCc3ccccc3)cc21.
What is the InChIKey of 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea?
The InChIKey is MVEXHONHGIZRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-26-19-15-17(25-23(28)24-14-13-16-7-3-2-4-8-16)11-12-21(19)29-20-10-6-5-9-18(20)22(26)27/h2-12,15H,13-14H2,1H3,(H2,24,25,28).
What are the key properties of 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea?
1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea has a molecular weight of 403.51 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea is sourced from PubChem (CID 4050280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).