(3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione

C23H18O3S — CID 139260743

IUPAC(3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
SMILESO=C1C[C@H](c2cccs2)C2(C(=O)Oc3ccccc32)[C@H](c2ccccc2)C1
InChIInChI=1S/C23H18O3S/c24-16-13-18(15-7-2-1-3-8-15)23(19(14-16)21-11-6-12-27-21)17-9-4-5-10-20(17)26-22(23)25/h1-12,18-19H,13-14H2/t18-,19+,23?/m0/s1
InChIKeyZVDMJUYIKIXVIF-HXIJRHRVSA-N
MW374.46 g/mol
LogP4.84
Rot. Bonds2

About (3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione

(3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione (PubChem CID 139260743) has the molecular formula C23H18O3S and a molecular weight of 374.46 g/mol. Its IUPAC name is (3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione.

Molecular Properties

Compound Name(3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
PubChem CID139260743
Molecular FormulaC23H18O3S
Molecular Weight374.46 g/mol
Exact Mass374.10
IUPAC Name(3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
SMILESO=C1C[C@H](c2cccs2)C2(C(=O)Oc3ccccc32)[C@H](c2ccccc2)C1
InChIInChI=1S/C23H18O3S/c24-16-13-18(15-7-2-1-3-8-15)23(19(14-16)21-11-6-12-27-21)17-9-4-5-10-20(17)26-22(23)25/h1-12,18-19H,13-14H2/t18-,19+,23?/m0/s1
InChIKeyZVDMJUYIKIXVIF-HXIJRHRVSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
CID 139260712
(3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
CID 139260737
(3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione
CID 102433691
(4R)-2-thiophen-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 104946079
(6S,6aS,7S,10aR)-6-hydroxy-7-thiophen-2-yl-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one
CID 132557399
(7R,11R)-3,3-dimethyl-7,11-diphenylspiro[5.5]undecane-1,5,9-trione
CID 92982423
(2S,3S)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034970
(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034968
3-thiophen-2-yl-3,4-dihydroisochromen-1-one
CID 2752697
(3R,4S)-1-methyl-4-phenyl-3-thiophen-2-ylazetidin-2-one
CID 122372877
4-thiophen-2-yl-1,3-oxazolidine-2,5-dione
CID 13312725
3,5-diphenyl-2,6-dithiophen-2-ylpiperidin-4-one
CID 2871011

Frequently Asked Questions

What is the IUPAC name of (3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
The IUPAC name of (3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione (CID 139260743) is (3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione.
What is the SMILES notation for (3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
The canonical SMILES for (3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione is O=C1C[C@H](c2cccs2)C2(C(=O)Oc3ccccc32)[C@H](c2ccccc2)C1.
What is the InChIKey of (3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
The InChIKey is ZVDMJUYIKIXVIF-HXIJRHRVSA-N. The full InChI is InChI=1S/C23H18O3S/c24-16-13-18(15-7-2-1-3-8-15)23(19(14-16)21-11-6-12-27-21)17-9-4-5-10-20(17)26-22(23)25/h1-12,18-19H,13-14H2/t18-,19+,23?/m0/s1.
What are the key properties of (3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
(3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione has a molecular weight of 374.46 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione is sourced from PubChem (CID 139260743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).