2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile

C27H18N2OS3 — CID 139233047

IUPAC2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1ccc(-c2sc(-c3sc4sc(C=C(C#N)C#N)c(C)c4c3C)c3ccccc23)cc1
InChIInChI=1S/C27H18N2OS3/c1-15-22(12-17(13-28)14-29)31-27-23(15)16(2)24(33-27)26-21-7-5-4-6-20(21)25(32-26)18-8-10-19(30-3)11-9-18/h4-12H,1-3H3
InChIKeyYYCXDLFJTYIVIK-UHFFFAOYSA-N
MW482.66 g/mol
LogP8.57
Rot. Bonds4

About 2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 139233047) has the molecular formula C27H18N2OS3 and a molecular weight of 482.66 g/mol. Its IUPAC name is 2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID139233047
Molecular FormulaC27H18N2OS3
Molecular Weight482.66 g/mol
Exact Mass482.06
IUPAC Name2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1ccc(-c2sc(-c3sc4sc(C=C(C#N)C#N)c(C)c4c3C)c3ccccc23)cc1
InChIInChI=1S/C27H18N2OS3/c1-15-22(12-17(13-28)14-29)31-27-23(15)16(2)24(33-27)26-21-7-5-4-6-20(21)25(32-26)18-8-10-19(30-3)11-9-18/h4-12H,1-3H3
InChIKeyYYCXDLFJTYIVIK-UHFFFAOYSA-N
XLogP8.57
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-methoxyphenyl)-2-benzothiophene
CID 14668872
2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 11718538
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 137477240
2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dimethylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]methylidene]propanedinitrile
CID 171592326
ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate
CID 10070754
2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile
CID 23861723
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533
2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine
CID 141039356
2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene
CID 154716120
3-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
CID 71608240
2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile
CID 45091628

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile (CID 139233047) is 2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile is COc1ccc(-c2sc(-c3sc4sc(C=C(C#N)C#N)c(C)c4c3C)c3ccccc23)cc1.
What is the InChIKey of 2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is YYCXDLFJTYIVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2OS3/c1-15-22(12-17(13-28)14-29)31-27-23(15)16(2)24(33-27)26-21-7-5-4-6-20(21)25(32-26)18-8-10-19(30-3)11-9-18/h4-12H,1-3H3.
What are the key properties of 2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 482.66 g/mol, XLogP of 8.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 139233047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).