5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C18H19NO2S — CID 6622975

IUPAC5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCCN1C(=O)CC(c2ccc(OC)cc2)Sc2ccccc21
InChIInChI=1S/C18H19NO2S/c1-3-19-15-6-4-5-7-16(15)22-17(12-18(19)20)13-8-10-14(21-2)11-9-13/h4-11,17H,3,12H2,1-2H3
InChIKeyVIVZNOBEBVUOEG-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.29
Rot. Bonds3

About 5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 6622975) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID6622975
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCCN1C(=O)CC(c2ccc(OC)cc2)Sc2ccccc21
InChIInChI=1S/C18H19NO2S/c1-3-19-15-6-4-5-7-16(15)22-17(12-18(19)20)13-8-10-14(21-2)11-9-13/h4-11,17H,3,12H2,1-2H3
InChIKeyVIVZNOBEBVUOEG-UHFFFAOYSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 6622975) is 5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is CCN1C(=O)CC(c2ccc(OC)cc2)Sc2ccccc21.
What is the InChIKey of 5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is VIVZNOBEBVUOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-3-19-15-6-4-5-7-16(15)22-17(12-18(19)20)13-8-10-14(21-2)11-9-13/h4-11,17H,3,12H2,1-2H3.
What are the key properties of 5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 313.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 6622975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).