ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate

C21H23NO3S — CID 139775461

IUPACethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate
SMILESCCOC(=O)CC1CSc2ccccc2N(CCc2ccccc2)C1=O
InChIInChI=1S/C21H23NO3S/c1-2-25-20(23)14-17-15-26-19-11-7-6-10-18(19)22(21(17)24)13-12-16-8-4-3-5-9-16/h3-11,17H,2,12-15H2,1H3
InChIKeySFMOEBBWWUDELT-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.94
Rot. Bonds6

About ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate

ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate (PubChem CID 139775461) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate
PubChem CID139775461
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Nameethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate
SMILESCCOC(=O)CC1CSc2ccccc2N(CCc2ccccc2)C1=O
InChIInChI=1S/C21H23NO3S/c1-2-25-20(23)14-17-15-26-19-11-7-6-10-18(19)22(21(17)24)13-12-16-8-4-3-5-9-16/h3-11,17H,2,12-15H2,1H3
InChIKeySFMOEBBWWUDELT-UHFFFAOYSA-N
XLogP3.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate?
The IUPAC name of ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate (CID 139775461) is ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate is CCOC(=O)CC1CSc2ccccc2N(CCc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate?
The InChIKey is SFMOEBBWWUDELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-2-25-20(23)14-17-15-26-19-11-7-6-10-18(19)22(21(17)24)13-12-16-8-4-3-5-9-16/h3-11,17H,2,12-15H2,1H3.
What are the key properties of ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate?
ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate has a molecular weight of 369.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate is sourced from PubChem (CID 139775461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).