2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile

C23H14N4S2 — CID 118724498

IUPAC2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1sc2sc(C(C)=C(C#N)C#N)c(-c3ccccc3)c2c1C
InChIInChI=1S/C23H14N4S2/c1-13(17(9-24)10-25)21-15(3)19-20(16-7-5-4-6-8-16)22(29-23(19)28-21)14(2)18(11-26)12-27/h4-8H,1-3H3
InChIKeyABACVNBMJVTAOK-UHFFFAOYSA-N
MW410.53 g/mol
LogP6.58
Rot. Bonds3

About 2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile

2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile (PubChem CID 118724498) has the molecular formula C23H14N4S2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile
PubChem CID118724498
Molecular FormulaC23H14N4S2
Molecular Weight410.53 g/mol
Exact Mass410.07
IUPAC Name2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1sc2sc(C(C)=C(C#N)C#N)c(-c3ccccc3)c2c1C
InChIInChI=1S/C23H14N4S2/c1-13(17(9-24)10-25)21-15(3)19-20(16-7-5-4-6-8-16)22(29-23(19)28-21)14(2)18(11-26)12-27/h4-8H,1-3H3
InChIKeyABACVNBMJVTAOK-UHFFFAOYSA-N
XLogP6.58
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 56.58
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile?
The IUPAC name of 2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile (CID 118724498) is 2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile?
The canonical SMILES for 2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile is CC(=C(C#N)C#N)c1sc2sc(C(C)=C(C#N)C#N)c(-c3ccccc3)c2c1C.
What is the InChIKey of 2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile?
The InChIKey is ABACVNBMJVTAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4S2/c1-13(17(9-24)10-25)21-15(3)19-20(16-7-5-4-6-8-16)22(29-23(19)28-21)14(2)18(11-26)12-27/h4-8H,1-3H3.
What are the key properties of 2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile?
2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile has a molecular weight of 410.53 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(1,1-dicyanoprop-1-en-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]ethylidene]propanedinitrile is sourced from PubChem (CID 118724498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).