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

C20H25NO3S — CID 11588526

IUPAC(4R,5R)-7-amino-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCC1(CC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C20H25NO3S/c1-3-20(4-2)13-25(23,24)17-11-10-15(21)12-16(17)18(19(20)22)14-8-6-5-7-9-14/h5-12,18-19,22H,3-4,13,21H2,1-2H3/t18-,19-/m1/s1
InChIKeyTUSWFMOEQUNSDI-RTBURBONSA-N
MW359.49 g/mol
LogP3.36
Rot. Bonds3

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

(4R,5R)-7-amino-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11588526) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (4R,5R)-7-amino-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-7-amino-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11588526
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(4R,5R)-7-amino-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCC1(CC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C20H25NO3S/c1-3-20(4-2)13-25(23,24)17-11-10-15(21)12-16(17)18(19(20)22)14-8-6-5-7-9-14/h5-12,18-19,22H,3-4,13,21H2,1-2H3/t18-,19-/m1/s1
InChIKeyTUSWFMOEQUNSDI-RTBURBONSA-N
XLogP3.36
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.36
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-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-7-amino-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11588526) is (4R,5R)-7-amino-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-7-amino-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-7-amino-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCC1(CC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O.
What is the InChIKey of (4R,5R)-7-amino-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is TUSWFMOEQUNSDI-RTBURBONSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-3-20(4-2)13-25(23,24)17-11-10-15(21)12-16(17)18(19(20)22)14-8-6-5-7-9-14/h5-12,18-19,22H,3-4,13,21H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (4R,5R)-7-amino-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-7-amino-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 359.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-7-amino-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11588526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).