(E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile

C19H13NS — CID 102248529

IUPAC(E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc2c3c(cccc13)CC2)c1cccs1
InChIInChI=1S/C19H13NS/c20-12-16(18-5-2-10-21-18)11-15-9-8-14-7-6-13-3-1-4-17(15)19(13)14/h1-5,8-11H,6-7H2/b16-11+
InChIKeyIVJIUTVFKBWUPT-LFIBNONCSA-N
MW287.39 g/mol
LogP5.06
Rot. Bonds2

About (E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile

(E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 102248529) has the molecular formula C19H13NS and a molecular weight of 287.39 g/mol. Its IUPAC name is (E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID102248529
Molecular FormulaC19H13NS
Molecular Weight287.39 g/mol
Exact Mass287.08
IUPAC Name(E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc2c3c(cccc13)CC2)c1cccs1
InChIInChI=1S/C19H13NS/c20-12-16(18-5-2-10-21-18)11-15-9-8-14-7-6-13-3-1-4-17(15)19(13)14/h1-5,8-11H,6-7H2/b16-11+
InChIKeyIVJIUTVFKBWUPT-LFIBNONCSA-N
XLogP5.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-quinolin-4-yl-2-thiophen-2-ylprop-2-enenitrile
CID 11964707
N-(1,2-dihydroacenaphthylen-5-yl)thiophene-2-carboxamide
CID 881818
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enenitrile
CID 98114034
3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 90809747
(E)-2-thiophen-2-ylpent-2-enenitrile
CID 82074726
2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile
CID 47130083
(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 5378071
3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802245
(2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile
CID 163678098
3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
CID 123663793
4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile
CID 171901902
(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile
CID 6006016

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile (CID 102248529) is (E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1ccc2c3c(cccc13)CC2)c1cccs1.
What is the InChIKey of (E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is IVJIUTVFKBWUPT-LFIBNONCSA-N. The full InChI is InChI=1S/C19H13NS/c20-12-16(18-5-2-10-21-18)11-15-9-8-14-7-6-13-3-1-4-17(15)19(13)14/h1-5,8-11H,6-7H2/b16-11+.
What are the key properties of (E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile?
(E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 287.39 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 102248529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).