(3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one

C25H19Br2NO3S — CID 155549156

IUPAC(3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one
SMILESO=C(c1ccc(Br)cc1)[C@@H]1S[C@@]2(C(=O)Nc3cccc(Br)c32)[C@@H](c2ccccc2)C[C@@H]1O
InChIInChI=1S/C25H19Br2NO3S/c26-16-11-9-15(10-12-16)22(30)23-20(29)13-17(14-5-2-1-3-6-14)25(32-23)21-18(27)7-4-8-19(21)28-24(25)31/h1-12,17,20,23,29H,13H2,(H,28,31)/t17-,20+,23-,25+/m1/s1
InChIKeyNYWUJNYJLCTBIN-SGXOWSCVSA-N
MW573.31 g/mol
LogP5.89
Rot. Bonds3

About (3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one

(3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one (PubChem CID 155549156) has the molecular formula C25H19Br2NO3S and a molecular weight of 573.31 g/mol. Its IUPAC name is (3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one.

Molecular Properties

Compound Name(3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one
PubChem CID155549156
Molecular FormulaC25H19Br2NO3S
Molecular Weight573.31 g/mol
Exact Mass570.95
IUPAC Name(3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one
SMILESO=C(c1ccc(Br)cc1)[C@@H]1S[C@@]2(C(=O)Nc3cccc(Br)c32)[C@@H](c2ccccc2)C[C@@H]1O
InChIInChI=1S/C25H19Br2NO3S/c26-16-11-9-15(10-12-16)22(30)23-20(29)13-17(14-5-2-1-3-6-14)25(32-23)21-18(27)7-4-8-19(21)28-24(25)31/h1-12,17,20,23,29H,13H2,(H,28,31)/t17-,20+,23-,25+/m1/s1
InChIKeyNYWUJNYJLCTBIN-SGXOWSCVSA-N
XLogP5.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.31
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one?
The IUPAC name of (3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one (CID 155549156) is (3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one.
What is the SMILES notation for (3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one?
The canonical SMILES for (3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one is O=C(c1ccc(Br)cc1)[C@@H]1S[C@@]2(C(=O)Nc3cccc(Br)c32)[C@@H](c2ccccc2)C[C@@H]1O.
What is the InChIKey of (3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one?
The InChIKey is NYWUJNYJLCTBIN-SGXOWSCVSA-N. The full InChI is InChI=1S/C25H19Br2NO3S/c26-16-11-9-15(10-12-16)22(30)23-20(29)13-17(14-5-2-1-3-6-14)25(32-23)21-18(27)7-4-8-19(21)28-24(25)31/h1-12,17,20,23,29H,13H2,(H,28,31)/t17-,20+,23-,25+/m1/s1.
What are the key properties of (3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one?
(3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one has a molecular weight of 573.31 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one is sourced from PubChem (CID 155549156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).