(3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene]

C21H14BrNOS — CID 135064569

IUPAC(3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene]
SMILESBr[C@H]1c2ccccc2S[C@@]12OC(c1ccccc1)=Nc1ccccc12
InChIInChI=1S/C21H14BrNOS/c22-19-15-10-4-7-13-18(15)25-21(19)16-11-5-6-12-17(16)23-20(24-21)14-8-2-1-3-9-14/h1-13,19H/t19-,21+/m0/s1
InChIKeyQIDHHFZZXYZHEJ-PZJWPPBQSA-N
MW408.32 g/mol
LogP6.19
Rot. Bonds1

About (3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene]

(3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene] (PubChem CID 135064569) has the molecular formula C21H14BrNOS and a molecular weight of 408.32 g/mol. Its IUPAC name is (3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene].

Molecular Properties

Compound Name(3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene]
PubChem CID135064569
Molecular FormulaC21H14BrNOS
Molecular Weight408.32 g/mol
Exact Mass407.00
IUPAC Name(3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene]
SMILESBr[C@H]1c2ccccc2S[C@@]12OC(c1ccccc1)=Nc1ccccc12
InChIInChI=1S/C21H14BrNOS/c22-19-15-10-4-7-13-18(15)25-21(19)16-11-5-6-12-17(16)23-20(24-21)14-8-2-1-3-9-14/h1-13,19H/t19-,21+/m0/s1
InChIKeyQIDHHFZZXYZHEJ-PZJWPPBQSA-N
XLogP6.19
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.32
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene]?
The IUPAC name of (3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene] (CID 135064569) is (3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene].
What is the SMILES notation for (3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene]?
The canonical SMILES for (3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene] is Br[C@H]1c2ccccc2S[C@@]12OC(c1ccccc1)=Nc1ccccc12.
What is the InChIKey of (3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene]?
The InChIKey is QIDHHFZZXYZHEJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H14BrNOS/c22-19-15-10-4-7-13-18(15)25-21(19)16-11-5-6-12-17(16)23-20(24-21)14-8-2-1-3-9-14/h1-13,19H/t19-,21+/m0/s1.
What are the key properties of (3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene]?
(3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene] has a molecular weight of 408.32 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene] is sourced from PubChem (CID 135064569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).