3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile

C30H26N2O4S7 — CID 101342129

IUPAC3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
SMILESCOc1ccc(-c2sc(-c3ccc(OC)cc3OC)c3c2SC(=C2SC(SCCC#N)=C(SCCC#N)S2)S3)c(OC)c1
InChIInChI=1S/C30H26N2O4S7/c1-33-17-7-9-19(21(15-17)35-3)23-25-26(24(39-23)20-10-8-18(34-2)16-22(20)36-4)41-29(40-25)30-42-27(37-13-5-11-31)28(43-30)38-14-6-12-32/h7-10,15-16H,5-6,13-14H2,1-4H3
InChIKeyNRYDMSSXGTZYGY-UHFFFAOYSA-N
MW703.02 g/mol
LogP10.34
Rot. Bonds12

About 3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile

3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 101342129) has the molecular formula C30H26N2O4S7 and a molecular weight of 703.02 g/mol. Its IUPAC name is 3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
PubChem CID101342129
Molecular FormulaC30H26N2O4S7
Molecular Weight703.02 g/mol
Exact Mass701.99
IUPAC Name3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
SMILESCOc1ccc(-c2sc(-c3ccc(OC)cc3OC)c3c2SC(=C2SC(SCCC#N)=C(SCCC#N)S2)S3)c(OC)c1
InChIInChI=1S/C30H26N2O4S7/c1-33-17-7-9-19(21(15-17)35-3)23-25-26(24(39-23)20-10-8-18(34-2)16-22(20)36-4)41-29(40-25)30-42-27(37-13-5-11-31)28(43-30)38-14-6-12-32/h7-10,15-16H,5-6,13-14H2,1-4H3
InChIKeyNRYDMSSXGTZYGY-UHFFFAOYSA-N
XLogP10.34
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.02
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile
CID 117033972
2-[4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan-2-ylidene]-4,6-bis(2,4-dimethoxyphenyl)-[1,3]dithiolo[4,5-c]furan
CID 101095512
3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile
CID 117033970
3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 15274642
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 102143834
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 7534211
dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 15274648
2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate
CID 102184672
2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile
CID 116853829
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
5-(2,5-dimethoxyanilino)pentanenitrile
CID 60680727
1-[2-(2,4-dimethoxyphenyl)phenyl]-2,4-dimethoxybenzene
CID 70200625

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 101342129) is 3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile is COc1ccc(-c2sc(-c3ccc(OC)cc3OC)c3c2SC(=C2SC(SCCC#N)=C(SCCC#N)S2)S3)c(OC)c1.
What is the InChIKey of 3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The InChIKey is NRYDMSSXGTZYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4S7/c1-33-17-7-9-19(21(15-17)35-3)23-25-26(24(39-23)20-10-8-18(34-2)16-22(20)36-4)41-29(40-25)30-42-27(37-13-5-11-31)28(43-30)38-14-6-12-32/h7-10,15-16H,5-6,13-14H2,1-4H3.
What are the key properties of 3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile has a molecular weight of 703.02 g/mol, XLogP of 10.34, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4,6-bis(2,4-dimethoxyphenyl)thieno[3,4-d][1,3]dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 101342129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).