(2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol

C21H27NO3S — CID 22882953

About (2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol

(2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol (PubChem CID 22882953) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol
• PubChem CID: 22882953
• Molecular Formula: C21H27NO3S
• Molecular Weight: 373.52 g/mol
• Exact Mass: 373.17
• IUPAC Name: (2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol
• SMILES: CC[C@@H](O)C[C@@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)N1
• InChI: InChI=1S/C21H27NO3S/c1-3-17(23)14-21(4-2)15-26(24,25)19-13-9-8-12-18(19)20(22-21)16-10-6-5-7-11-16/h5-13,17,20,22-23H,3-4,14-15H2,1-2H3/t17-,20+,21+/m1/s1
• InChIKey: DKFISKMBIMQOHD-QMMLZNLJSA-N
• XLogP: 3.46
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.52
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol?

The IUPAC name of (2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol (CID 22882953) is (2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol.

What is the SMILES notation for (2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol?

The canonical SMILES for (2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol is CC[C@@H](O)C[C@@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)N1.

What is the InChIKey of (2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol?

The InChIKey is DKFISKMBIMQOHD-QMMLZNLJSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-3-17(23)14-21(4-2)15-26(24,25)19-13-9-8-12-18(19)20(22-21)16-10-6-5-7-11-16/h5-13,17,20,22-23H,3-4,14-15H2,1-2H3/t17-,20+,21+/m1/s1.

What are the key properties of (2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol?

(2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol has a molecular weight of 373.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol is sourced from PubChem (CID 22882953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).