3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one

C22H20N2OS — CID 142957201

IUPAC3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one
SMILESCC(C)C1=CCC(/N=C2/C(=O)N(c3ccsc3)c3ccccc32)=CC=C1
InChIInChI=1S/C22H20N2OS/c1-15(2)16-6-5-7-17(11-10-16)23-21-19-8-3-4-9-20(19)24(22(21)25)18-12-13-26-14-18/h3-10,12-15H,11H2,1-2H3/b23-21+
InChIKeyMXTMCKHISQYRGZ-XTQSDGFTSA-N
MW360.48 g/mol
LogP5.64
Rot. Bonds3

About 3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one

3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one (PubChem CID 142957201) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one.

Molecular Properties

Compound Name3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one
PubChem CID142957201
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC Name3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one
SMILESCC(C)C1=CCC(/N=C2/C(=O)N(c3ccsc3)c3ccccc32)=CC=C1
InChIInChI=1S/C22H20N2OS/c1-15(2)16-6-5-7-17(11-10-16)23-21-19-8-3-4-9-20(19)24(22(21)25)18-12-13-26-14-18/h3-10,12-15H,11H2,1-2H3/b23-21+
InChIKeyMXTMCKHISQYRGZ-XTQSDGFTSA-N
XLogP5.64
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-iodophenyl)imino-1-thiophen-3-ylindol-2-one
CID 10477766
3-(4-phenylphenyl)imino-1-thiophen-3-ylindol-2-one
CID 10385124
1-thiophen-3-ylindole-2,3-dione
CID 22022431
3-(3-chloro-4-methylphenyl)imino-1-(4-hydroxyphenyl)indol-2-one
CID 70319511
3-[(3,5-difluoro-1λ5-iodacyclohexa-1,3,5-trien-1-ylidene)methylidene]-1-thiophen-3-ylindol-2-one
CID 142862565
(7Z,9E)-3-(4-chlorophenyl)imino-1-thiophen-3-yl-5,6-dihydrocycloocta[b]pyrrol-2-one
CID 142957205
1-methyl-3-phenyliminoindol-2-one
CID 11218587
(3Z)-3-(diphenylhydrazinylidene)-1-methylindol-2-one
CID 5387378
3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)imino]-1-phenylindol-2-one
CID 59060905
6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 71088190
3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one
CID 146823219
1-methyl-3-(2-methylsulfanylphenyl)iminoindol-2-one
CID 17370043

Frequently Asked Questions

What is the IUPAC name of 3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one?
The IUPAC name of 3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one (CID 142957201) is 3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one.
What is the SMILES notation for 3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one?
The canonical SMILES for 3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one is CC(C)C1=CCC(/N=C2/C(=O)N(c3ccsc3)c3ccccc32)=CC=C1.
What is the InChIKey of 3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one?
The InChIKey is MXTMCKHISQYRGZ-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-15(2)16-6-5-7-17(11-10-16)23-21-19-8-3-4-9-20(19)24(22(21)25)18-12-13-26-14-18/h3-10,12-15H,11H2,1-2H3/b23-21+.
What are the key properties of 3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one?
3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one has a molecular weight of 360.48 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-propan-2-ylcyclohepta-1,3,5-trien-1-yl)imino-1-thiophen-3-ylindol-2-one is sourced from PubChem (CID 142957201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).