1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene

C21H18O3S2 — CID 102473050

IUPAC1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene
SMILESCOc1cc(OC)c(-c2sc(-c3cccs3)c3ccccc23)c(OC)c1
InChIInChI=1S/C21H18O3S2/c1-22-13-11-16(23-2)19(17(12-13)24-3)21-15-8-5-4-7-14(15)20(26-21)18-9-6-10-25-18/h4-12H,1-3H3
InChIKeyBJIBRUPSSBJASK-UHFFFAOYSA-N
MW382.51 g/mol
LogP6.32
Rot. Bonds5

About 1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene

1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene (PubChem CID 102473050) has the molecular formula C21H18O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene.

Molecular Properties

Compound Name1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene
PubChem CID102473050
Molecular FormulaC21H18O3S2
Molecular Weight382.51 g/mol
Exact Mass382.07
IUPAC Name1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene
SMILESCOc1cc(OC)c(-c2sc(-c3cccs3)c3ccccc23)c(OC)c1
InChIInChI=1S/C21H18O3S2/c1-22-13-11-16(23-2)19(17(12-13)24-3)21-15-8-5-4-7-14(15)20(26-21)18-9-6-10-25-18/h4-12H,1-3H3
InChIKeyBJIBRUPSSBJASK-UHFFFAOYSA-N
XLogP6.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-2-thiophen-2-ylthiophene
CID 18353954
2-(2,6-dichloro-4-methoxyphenyl)thiophene
CID 166927499
2-[4-(3-methoxynaphthalen-1-yl)phenyl]thiophene
CID 68966616
6,13-bis(2,4,6-trimethoxyphenyl)pentacene
CID 141153743
1-(2,4,6-trimethoxyphenyl)naphthalene
CID 71363627
3,5-dimethoxy-4-thiophen-2-ylbenzoic acid
CID 16768733
1,3-bis(4-methoxyphenyl)-2-benzothiophene
CID 14668872
2-(5-fluoro-2-methoxyphenyl)thiophene
CID 22723462
1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene
CID 10667631
3,4,5-trimethoxy-N-(4-thiophen-2-ylphenyl)-N-(3,4,5-trimethoxyphenyl)aniline
CID 169408874
2-(5-ethyl-2-methoxyphenyl)thiophene
CID 20651347
N-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine
CID 91964417

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene?
The IUPAC name of 1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene (CID 102473050) is 1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene.
What is the SMILES notation for 1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene?
The canonical SMILES for 1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene is COc1cc(OC)c(-c2sc(-c3cccs3)c3ccccc23)c(OC)c1.
What is the InChIKey of 1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene?
The InChIKey is BJIBRUPSSBJASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S2/c1-22-13-11-16(23-2)19(17(12-13)24-3)21-15-8-5-4-7-14(15)20(26-21)18-9-6-10-25-18/h4-12H,1-3H3.
What are the key properties of 1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene?
1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene has a molecular weight of 382.51 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-3-(2,4,6-trimethoxyphenyl)-2-benzothiophene is sourced from PubChem (CID 102473050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).