3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione

C19H13NO2S — CID 10495868

IUPAC3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione
SMILESC/N=C1\C=C(c2ccccc2)SC12C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H13NO2S/c1-20-16-11-15(12-7-3-2-4-8-12)23-19(16)17(21)13-9-5-6-10-14(13)18(19)22/h2-11H,1H3/b20-16+
InChIKeyUHTVDDWGQJWDCD-CAPFRKAQSA-N
MW319.39 g/mol
LogP3.66
Rot. Bonds1

About 3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione

3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione (PubChem CID 10495868) has the molecular formula C19H13NO2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione.

Molecular Properties

Compound Name3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione
PubChem CID10495868
Molecular FormulaC19H13NO2S
Molecular Weight319.39 g/mol
Exact Mass319.07
IUPAC Name3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione
SMILESC/N=C1\C=C(c2ccccc2)SC12C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H13NO2S/c1-20-16-11-15(12-7-3-2-4-8-12)23-19(16)17(21)13-9-5-6-10-14(13)18(19)22/h2-11H,1H3/b20-16+
InChIKeyUHTVDDWGQJWDCD-CAPFRKAQSA-N
XLogP3.66
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-methylimino-5-phenyl-1H-pyrrol-2-one
CID 137238637
4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one
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2,4-dimethyl-2,6-diphenylthiopyran
CID 86008412
3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one
CID 162715481
3-(2-ethenylphenyl)-4-phenylpyrrole-2,5-dione
CID 141489525
2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione
CID 135004291
3-methyl-4-phenylpyrrole-2,5-dione
CID 54119912
8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 13182754
spiro[indene-2,2'-oxirane]-1,3-dione
CID 20739732
spiro[indene-2,3'-oxathiirane]-1,3-dione
CID 102009407
2,2-diacetyl-1-benzothiophen-3-one
CID 102166292
4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione
CID 87268810

Frequently Asked Questions

What is the IUPAC name of 3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione?
The IUPAC name of 3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione (CID 10495868) is 3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione.
What is the SMILES notation for 3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione?
The canonical SMILES for 3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione is C/N=C1\C=C(c2ccccc2)SC12C(=O)c1ccccc1C2=O.
What is the InChIKey of 3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione?
The InChIKey is UHTVDDWGQJWDCD-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H13NO2S/c1-20-16-11-15(12-7-3-2-4-8-12)23-19(16)17(21)13-9-5-6-10-14(13)18(19)22/h2-11H,1H3/b20-16+.
What are the key properties of 3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione?
3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione has a molecular weight of 319.39 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione is sourced from PubChem (CID 10495868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).