(4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C22H29NO3S — CID 11646745

IUPAC(4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC1(CCC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C22H29NO3S/c1-3-12-22(13-4-2)15-27(25,26)19-11-10-17(23)14-18(19)20(21(22)24)16-8-6-5-7-9-16/h5-11,14,20-21,24H,3-4,12-13,15,23H2,1-2H3/t20-,21-/m1/s1
InChIKeyGCWONZWDCACXBU-NHCUHLMSSA-N
MW387.55 g/mol
LogP4.14
Rot. Bonds5

About (4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11646745) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is (4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11646745
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name(4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC1(CCC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C22H29NO3S/c1-3-12-22(13-4-2)15-27(25,26)19-11-10-17(23)14-18(19)20(21(22)24)16-8-6-5-7-9-16/h5-11,14,20-21,24H,3-4,12-13,15,23H2,1-2H3/t20-,21-/m1/s1
InChIKeyGCWONZWDCACXBU-NHCUHLMSSA-N
XLogP4.14
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11646745) is (4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCC1(CCC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O.
What is the InChIKey of (4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is GCWONZWDCACXBU-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-3-12-22(13-4-2)15-27(25,26)19-11-10-17(23)14-18(19)20(21(22)24)16-8-6-5-7-9-16/h5-11,14,20-21,24H,3-4,12-13,15,23H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of (4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 387.55 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11646745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).