(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile

C16H14N2S2 — CID 88534349

IUPAC(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(=C(\C#N)c1cc(C)sc1C)c1cc(C)sc1C
InChIInChI=1S/C16H14N2S2/c1-9-6-13(11(3)19-9)15(8-17)16(18-5)14-7-10(2)20-12(14)4/h6-7H,1-4H3/b16-15+
InChIKeyUHMQTYRSQAZHLR-FOCLMDBBSA-N
MW298.44 g/mol
LogP5.35
Rot. Bonds2

About (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile

(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile (PubChem CID 88534349) has the molecular formula C16H14N2S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile
PubChem CID88534349
Molecular FormulaC16H14N2S2
Molecular Weight298.44 g/mol
Exact Mass298.06
IUPAC Name(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(=C(\C#N)c1cc(C)sc1C)c1cc(C)sc1C
InChIInChI=1S/C16H14N2S2/c1-9-6-13(11(3)19-9)15(8-17)16(18-5)14-7-10(2)20-12(14)4/h6-7H,1-4H3/b16-15+
InChIKeyUHMQTYRSQAZHLR-FOCLMDBBSA-N
XLogP5.35
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile (CID 88534349) is (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile is [C-]#[N+]/C(=C(\C#N)c1cc(C)sc1C)c1cc(C)sc1C.
What is the InChIKey of (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile?
The InChIKey is UHMQTYRSQAZHLR-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H14N2S2/c1-9-6-13(11(3)19-9)15(8-17)16(18-5)14-7-10(2)20-12(14)4/h6-7H,1-4H3/b16-15+.
What are the key properties of (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile?
(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile has a molecular weight of 298.44 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile is sourced from PubChem (CID 88534349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).