ethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate

C21H25NO2S — CID 57198662

IUPACethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate
SMILESCCOC(=O)CC[C@@]1(C)CSc2ccccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C21H25NO2S/c1-3-24-19(23)13-14-21(2)15-25-18-12-8-7-11-17(18)20(22-21)16-9-5-4-6-10-16/h4-12,20,22H,3,13-15H2,1-2H3/t20-,21-/m0/s1
InChIKeyMQYIQVNEAZPZSO-SFTDATJTSA-N
MW355.50 g/mol
LogP4.57
Rot. Bonds5

About ethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate

ethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate (PubChem CID 57198662) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is ethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate
PubChem CID57198662
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Nameethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate
SMILESCCOC(=O)CC[C@@]1(C)CSc2ccccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C21H25NO2S/c1-3-24-19(23)13-14-21(2)15-25-18-12-8-7-11-17(18)20(22-21)16-9-5-4-6-10-16/h4-12,20,22H,3,13-15H2,1-2H3/t20-,21-/m0/s1
InChIKeyMQYIQVNEAZPZSO-SFTDATJTSA-N
XLogP4.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate?
The IUPAC name of ethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate (CID 57198662) is ethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate is CCOC(=O)CC[C@@]1(C)CSc2ccccc2[C@H](c2ccccc2)N1.
What is the InChIKey of ethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate?
The InChIKey is MQYIQVNEAZPZSO-SFTDATJTSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-3-24-19(23)13-14-21(2)15-25-18-12-8-7-11-17(18)20(22-21)16-9-5-4-6-10-16/h4-12,20,22H,3,13-15H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of ethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate?
ethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate has a molecular weight of 355.50 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate is sourced from PubChem (CID 57198662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).