2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C20H16N2OS2 — CID 149372948

IUPAC2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESC=C(S)C1SC(/C=C2\C(=O)c3ccccc3C2=C(C#N)C#N)CC1C
InChIInChI=1S/C20H16N2OS2/c1-11-7-14(25-20(11)12(2)24)8-17-18(13(9-21)10-22)15-5-3-4-6-16(15)19(17)23/h3-6,8,11,14,20,24H,2,7H2,1H3/b17-8-
InChIKeyYKEAFJLOTXZZQI-IUXPMGMMSA-N
MW364.50 g/mol
LogP4.56
Rot. Bonds2

About 2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 149372948) has the molecular formula C20H16N2OS2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID149372948
Molecular FormulaC20H16N2OS2
Molecular Weight364.50 g/mol
Exact Mass364.07
IUPAC Name2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESC=C(S)C1SC(/C=C2\C(=O)c3ccccc3C2=C(C#N)C#N)CC1C
InChIInChI=1S/C20H16N2OS2/c1-11-7-14(25-20(11)12(2)24)8-17-18(13(9-21)10-22)15-5-3-4-6-16(15)19(17)23/h3-6,8,11,14,20,24H,2,7H2,1H3/b17-8-
InChIKeyYKEAFJLOTXZZQI-IUXPMGMMSA-N
XLogP4.56
TPSA64.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
CID 91121184
2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile
CID 135210399
2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 142499722
2-[2,3-bis(ethenyl)-4-oxonaphthalen-1-ylidene]propanedinitrile
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2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 138478126
2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 102085393
2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile
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2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 132562948
2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 11016465
2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 121399510
2-[(2Z)-5,6-dichloro-2-[[(1R)-5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,4-dimethylcyclooctyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 146482125
CID 164759188
CID 164759188

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 149372948) is 2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is C=C(S)C1SC(/C=C2\C(=O)c3ccccc3C2=C(C#N)C#N)CC1C.
What is the InChIKey of 2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is YKEAFJLOTXZZQI-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H16N2OS2/c1-11-7-14(25-20(11)12(2)24)8-17-18(13(9-21)10-22)15-5-3-4-6-16(15)19(17)23/h3-6,8,11,14,20,24H,2,7H2,1H3/b17-8-.
What are the key properties of 2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 364.50 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 149372948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).