5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine

C21H18N2O3S — CID 154723415

IUPAC5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine
SMILESCOc1cc(-c2sc3ccccc3c2-c2cncnc2)cc(OC)c1OC
InChIInChI=1S/C21H18N2O3S/c1-24-16-8-13(9-17(25-2)20(16)26-3)21-19(14-10-22-12-23-11-14)15-6-4-5-7-18(15)27-21/h4-12H,1-3H3
InChIKeyKEJRYRPRABHCPQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.05
Rot. Bonds5

About 5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine

5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine (PubChem CID 154723415) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine.

Molecular Properties

Compound Name5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine
PubChem CID154723415
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine
SMILESCOc1cc(-c2sc3ccccc3c2-c2cncnc2)cc(OC)c1OC
InChIInChI=1S/C21H18N2O3S/c1-24-16-8-13(9-17(25-2)20(16)26-3)21-19(14-10-22-12-23-11-14)15-6-4-5-7-18(15)27-21/h4-12H,1-3H3
InChIKeyKEJRYRPRABHCPQ-UHFFFAOYSA-N
XLogP5.05
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine
CID 134865631
3-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
CID 71608240
6-methoxy-2-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzothiophene
CID 10741585
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
5-(2,6-dimethoxy-5-pyrimidin-5-ylnaphthalen-1-yl)pyrimidine
CID 169050262
3-(3,4,5-trimethoxyphenyl)pyridine
CID 141070241
(3-phenyl-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 50907273
2-phenyl-3-(2-phenyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 15625929
5-(2,4,6-trimethoxyphenyl)pyrimidine
CID 132596164
1,2,3-trimethoxy-5-[2-phenyl-6-(3,4,5-trimethoxyphenyl)phenyl]benzene
CID 174734654

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine?
The IUPAC name of 5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine (CID 154723415) is 5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine.
What is the SMILES notation for 5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine?
The canonical SMILES for 5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine is COc1cc(-c2sc3ccccc3c2-c2cncnc2)cc(OC)c1OC.
What is the InChIKey of 5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine?
The InChIKey is KEJRYRPRABHCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-24-16-8-13(9-17(25-2)20(16)26-3)21-19(14-10-22-12-23-11-14)15-6-4-5-7-18(15)27-21/h4-12H,1-3H3.
What are the key properties of 5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine?
5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine has a molecular weight of 378.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine is sourced from PubChem (CID 154723415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).