3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene

C23H14S3 — CID 89064054

IUPAC3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene
SMILESC#Cc1cc(-c2c(C)sc3ccccc23)c(-c2csc3ccccc23)s1
InChIInChI=1S/C23H14S3/c1-3-15-12-18(22-14(2)25-21-11-7-5-9-17(21)22)23(26-15)19-13-24-20-10-6-4-8-16(19)20/h1,4-13H,2H3
InChIKeyBQLIUFSSLCCBTO-UHFFFAOYSA-N
MW386.57 g/mol
LogP7.80
Rot. Bonds2

About 3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene

3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene (PubChem CID 89064054) has the molecular formula C23H14S3 and a molecular weight of 386.57 g/mol. Its IUPAC name is 3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene
PubChem CID89064054
Molecular FormulaC23H14S3
Molecular Weight386.57 g/mol
Exact Mass386.03
IUPAC Name3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene
SMILESC#Cc1cc(-c2c(C)sc3ccccc23)c(-c2csc3ccccc23)s1
InChIInChI=1S/C23H14S3/c1-3-15-12-18(22-14(2)25-21-11-7-5-9-17(21)22)23(26-15)19-13-24-20-10-6-4-8-16(19)20/h1,4-13H,2H3
InChIKeyBQLIUFSSLCCBTO-UHFFFAOYSA-N
XLogP7.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene
CID 70867533
3-(2-bromophenyl)-2-methyl-1-benzothiophene
CID 147947842
3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene
CID 156519802
azane;1,2-bis(1-benzothiophen-3-yl)dibenzothiophene
CID 146525628
2-methyl-3-[2-(2-methyl-1-benzothiophen-3-yl)cyclohexen-1-yl]-1-benzothiophene
CID 11143270
4-(1-benzothiophen-3-yl)-2-bromo-6-methylpyrimidine
CID 116897334
2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 11144430
2-(1-benzothiophen-3-yl)-1-methylpyrrole
CID 134861873
3-methyl-1-benzothiophene;zinc
CID 70563074
2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519733
3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylic acid
CID 83034681
3-(1-benzothiophen-3-yl)benzonitrile
CID 3358914

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene?
The IUPAC name of 3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene (CID 89064054) is 3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene.
What is the SMILES notation for 3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene?
The canonical SMILES for 3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene is C#Cc1cc(-c2c(C)sc3ccccc23)c(-c2csc3ccccc23)s1.
What is the InChIKey of 3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene?
The InChIKey is BQLIUFSSLCCBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14S3/c1-3-15-12-18(22-14(2)25-21-11-7-5-9-17(21)22)23(26-15)19-13-24-20-10-6-4-8-16(19)20/h1,4-13H,2H3.
What are the key properties of 3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene?
3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene has a molecular weight of 386.57 g/mol, XLogP of 7.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene is sourced from PubChem (CID 89064054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).