2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene

C15H11NS4 — CID 10268546

IUPAC2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
SMILESS=C=NCCc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C15H11NS4/c17-10-16-8-7-11-3-4-14(19-11)15-6-5-13(20-15)12-2-1-9-18-12/h1-6,9H,7-8H2
InChIKeyDQJYOWVGLCLSLE-UHFFFAOYSA-N
MW333.53 g/mol
LogP5.85
Rot. Bonds5

About 2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene

2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene (PubChem CID 10268546) has the molecular formula C15H11NS4 and a molecular weight of 333.53 g/mol. Its IUPAC name is 2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
PubChem CID10268546
Molecular FormulaC15H11NS4
Molecular Weight333.53 g/mol
Exact Mass332.98
IUPAC Name2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
SMILESS=C=NCCc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C15H11NS4/c17-10-16-8-7-11-3-4-14(19-11)15-6-5-13(20-15)12-2-1-9-18-12/h1-6,9H,7-8H2
InChIKeyDQJYOWVGLCLSLE-UHFFFAOYSA-N
XLogP5.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methanol
CID 15838027
4-(5-thiophen-2-ylthiophen-2-yl)butanoic acid
CID 70912798
2-(8-bromooctyl)-5-thiophen-2-ylthiophene
CID 11013746
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
2-(5-thiophen-2-ylthiophen-2-yl)acetic acid
CID 70837097
N,N'-dimethyl-N,N'-bis[6-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl]hexane-1,6-diamine
CID 100937102
1-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]propan-2-amine
CID 170890943
4-methyl-N-(4-methylphenyl)-N-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethyl]phenyl]aniline
CID 154532963
N-[2-(5-thiophen-2-ylthiophen-2-yl)ethyl]acetamide
CID 155800416
1-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butan-2-amine
CID 170888631
N'-[2-(5-thiophen-2-ylthiophen-2-yl)ethyl]oxamide
CID 155800302
3-(5-thiophen-2-ylthiophen-2-yl)-1,2-oxazole
CID 2739851

Frequently Asked Questions

What is the IUPAC name of 2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene?
The IUPAC name of 2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene (CID 10268546) is 2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene.
What is the SMILES notation for 2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene?
The canonical SMILES for 2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene is S=C=NCCc1ccc(-c2ccc(-c3cccs3)s2)s1.
What is the InChIKey of 2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene?
The InChIKey is DQJYOWVGLCLSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NS4/c17-10-16-8-7-11-3-4-14(19-11)15-6-5-13(20-15)12-2-1-9-18-12/h1-6,9H,7-8H2.
What are the key properties of 2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene?
2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene has a molecular weight of 333.53 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isothiocyanatoethyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene is sourced from PubChem (CID 10268546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).