2-(thiophen-2-yl)-5-[5-(thiophen-2-yl)thiophen-2-yl]thiophene

• ChemBase ID: 146590
• Molecular Formular: C16H10S4
• Molecular Mass: 330.5106
• Monoisotopic Mass: 329.96653432
• SMILES: c1cc(sc1)c1ccc(s1)c1ccc(s1)c1cccs1
• Canonical SMILES: c1csc(c1)c1ccc(s1)c1ccc(s1)c1cccs1
• InChI: InChI=1S/C16H10S4/c1-3-11(17-9-1)13-5-7-15(19-13)16-8-6-14(20-16)12-4-2-10-18-12/h1-10H
• InChIKey: FXEJOIFDICYSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-5-[5-(thiophen-2-yl)thiophen-2-yl]thiophene
• IUPAC Traditional name: 2-(thiophen-2-yl)-5-[5-(thiophen-2-yl)thiophen-2-yl]thiophene
• Synonyms: 4T; α-Quarterthienyl; 2,2′:5′,2′′:5′′,2′′′-Quaterthiophene; α-四联噻吩; 2,2′:5′,2′′:5′′,2′′′-四噻吩

Database IDs

• CAS Number: 5632-29-1
• MDL Number: MFCD03094036
• PubChem SID: 24878991; 162240784
• PubChem CID: 395493

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.0169263
• LogD (pH = 7.4): 6.0169263
• Log P: 6.0169263
• Molar Refractivity: 88.5944 cm^3
• Polarizability: 37.88352 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 211-214 °C(lit.)
• Semiconductor Properties: P-type (mobility=1.2×10-3 cm2/V·s)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ADORA2A(135), ADORA2B(136), ADORA3(140), ALOX5(240), CA1(759), CA2(760), CDK4(1019), CRHR1(1394), CRHR2(1395), F10(2159), F2(2147), IMPDH2(3615), LOC654188(654188), MLYCD(23417), MMP1(4312), NFATC1(4772), REN(5972), SSTR3(6753), TACR1(6869), TYMS(7298)mouse ... Nos2(18126)rat ... Adora1(29290), Adora2a(25369), Adora3(25370), Adra1a(29412), Adra1b(24173), Adra1d(29413), Agtr1(24180), Alox5(25290), Crhr1(58959), Drd2(24318), Faah(29347), Hmgcr(25675), Htr2a(29595), Trpv4(66026)

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C16H10S4

DETAILS

Sigma Aldrich - 547905

Packaging
1 g in glass bottle