4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol

C22H29NO2S — CID 54284527

IUPAC4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol
SMILESCC[C@]1(CCC(C)O)CSc2cc(OC)ccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C22H29NO2S/c1-4-22(13-12-16(2)24)15-26-20-14-18(25-3)10-11-19(20)21(23-22)17-8-6-5-7-9-17/h5-11,14,16,21,23-24H,4,12-13,15H2,1-3H3/t16?,21-,22-/m0/s1
InChIKeyRTDYQWHTEXHXKP-LALCZMHNSA-N
MW371.55 g/mol
LogP4.79
Rot. Bonds6

About 4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol

4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol (PubChem CID 54284527) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is 4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol.

Molecular Properties

Compound Name4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol
PubChem CID54284527
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol
SMILESCC[C@]1(CCC(C)O)CSc2cc(OC)ccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C22H29NO2S/c1-4-22(13-12-16(2)24)15-26-20-14-18(25-3)10-11-19(20)21(23-22)17-8-6-5-7-9-17/h5-11,14,16,21,23-24H,4,12-13,15H2,1-3H3/t16?,21-,22-/m0/s1
InChIKeyRTDYQWHTEXHXKP-LALCZMHNSA-N
XLogP4.79
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol?
The IUPAC name of 4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol (CID 54284527) is 4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol.
What is the SMILES notation for 4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol?
The canonical SMILES for 4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol is CC[C@]1(CCC(C)O)CSc2cc(OC)ccc2[C@H](c2ccccc2)N1.
What is the InChIKey of 4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol?
The InChIKey is RTDYQWHTEXHXKP-LALCZMHNSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-4-22(13-12-16(2)24)15-26-20-14-18(25-3)10-11-19(20)21(23-22)17-8-6-5-7-9-17/h5-11,14,16,21,23-24H,4,12-13,15H2,1-3H3/t16?,21-,22-/m0/s1.
What are the key properties of 4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol?
4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol has a molecular weight of 371.55 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol is sourced from PubChem (CID 54284527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).