2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene

C19H15NS2 — CID 178054302

IUPAC2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene
SMILESCc1cc(C#Cc2ccc(C3=CCCC3)s2)ccc1N=C=S
InChIInChI=1S/C19H15NS2/c1-14-12-15(7-10-18(14)20-13-21)6-8-17-9-11-19(22-17)16-4-2-3-5-16/h4,7,9-12H,2-3,5H2,1H3
InChIKeyHIJROBJCLLEZQG-UHFFFAOYSA-N
MW321.47 g/mol
LogP5.76
Rot. Bonds2

About 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene

2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene (PubChem CID 178054302) has the molecular formula C19H15NS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene.

Molecular Properties

Compound Name2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene
PubChem CID178054302
Molecular FormulaC19H15NS2
Molecular Weight321.47 g/mol
Exact Mass321.06
IUPAC Name2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene
SMILESCc1cc(C#Cc2ccc(C3=CCCC3)s2)ccc1N=C=S
InChIInChI=1S/C19H15NS2/c1-14-12-15(7-10-18(14)20-13-21)6-8-17-9-11-19(22-17)16-4-2-3-5-16/h4,7,9-12H,2-3,5H2,1H3
InChIKeyHIJROBJCLLEZQG-UHFFFAOYSA-N
XLogP5.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054453
2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054294
2-(cyclopenten-1-yl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054533
1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene
CID 170060159
2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene
CID 178054479
2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054290
1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene
CID 155260774
4-iodo-1-isothiocyanato-2-methylbenzene
CID 19025388
2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054426
5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 169279756
4-(bromomethyl)-1-isothiocyanato-2-methylbenzene
CID 23154245
2-methyl-5-[2-[6-[2-(5-methylthiophen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]thiophene
CID 58131936

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene?
The IUPAC name of 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene (CID 178054302) is 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene.
What is the SMILES notation for 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene?
The canonical SMILES for 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene is Cc1cc(C#Cc2ccc(C3=CCCC3)s2)ccc1N=C=S.
What is the InChIKey of 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene?
The InChIKey is HIJROBJCLLEZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NS2/c1-14-12-15(7-10-18(14)20-13-21)6-8-17-9-11-19(22-17)16-4-2-3-5-16/h4,7,9-12H,2-3,5H2,1H3.
What are the key properties of 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene?
2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene has a molecular weight of 321.47 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene is sourced from PubChem (CID 178054302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).