(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C21H27NO3S — CID 67694421

IUPAC(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCOC(C)[C@@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C21H27NO3S/c1-4-21(16(3)25-5-2)15-26(23,24)19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17/h6-14,16,20,22H,4-5,15H2,1-3H3/t16?,20-,21+/m0/s1
InChIKeyJTWYXBABXHHOCH-KCECWRNFSA-N
MW373.52 g/mol
LogP3.73
Rot. Bonds5

About (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 67694421) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID67694421
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCOC(C)[C@@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C21H27NO3S/c1-4-21(16(3)25-5-2)15-26(23,24)19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17/h6-14,16,20,22H,4-5,15H2,1-3H3/t16?,20-,21+/m0/s1
InChIKeyJTWYXBABXHHOCH-KCECWRNFSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 67694421) is (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCOC(C)[C@@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)N1.
What is the InChIKey of (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is JTWYXBABXHHOCH-KCECWRNFSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-4-21(16(3)25-5-2)15-26(23,24)19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17/h6-14,16,20,22H,4-5,15H2,1-3H3/t16?,20-,21+/m0/s1.
What are the key properties of (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 373.52 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 67694421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).