2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan

C21H12OS2 — CID 144919475

IUPAC2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan
SMILESCc1cc2c(ccc3c4cc(C#Cc5ccco5)sc4ccc23)s1
InChIInChI=1S/C21H12OS2/c1-13-11-18-16-7-9-21-19(17(16)6-8-20(18)23-13)12-15(24-21)5-4-14-3-2-10-22-14/h2-3,6-12H,1H3
InChIKeyCZVWDOKQPRAWOB-UHFFFAOYSA-N
MW344.46 g/mol
LogP6.57
Rot. Bonds

About 2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan

2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan (PubChem CID 144919475) has the molecular formula C21H12OS2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan.

Molecular Properties

Compound Name2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan
PubChem CID144919475
Molecular FormulaC21H12OS2
Molecular Weight344.46 g/mol
Exact Mass344.03
IUPAC Name2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan
SMILESCc1cc2c(ccc3c4cc(C#Cc5ccco5)sc4ccc23)s1
InChIInChI=1S/C21H12OS2/c1-13-11-18-16-7-9-21-19(17(16)6-8-20(18)23-13)12-15(24-21)5-4-14-3-2-10-22-14/h2-3,6-12H,1H3
InChIKeyCZVWDOKQPRAWOB-UHFFFAOYSA-N
XLogP6.57
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan?
The IUPAC name of 2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan (CID 144919475) is 2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan.
What is the SMILES notation for 2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan?
The canonical SMILES for 2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan is Cc1cc2c(ccc3c4cc(C#Cc5ccco5)sc4ccc23)s1.
What is the InChIKey of 2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan?
The InChIKey is CZVWDOKQPRAWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12OS2/c1-13-11-18-16-7-9-21-19(17(16)6-8-20(18)23-13)12-15(24-21)5-4-14-3-2-10-22-14/h2-3,6-12H,1H3.
What are the key properties of 2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan?
2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan has a molecular weight of 344.46 g/mol, XLogP of 6.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)ethynyl]furan is sourced from PubChem (CID 144919475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).