2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole

C20H17NO4S — CID 164614029

IUPAC2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole
SMILESCOc1cc(-c2cccc3nc(-c4cccs4)oc23)cc(OC)c1OC
InChIInChI=1S/C20H17NO4S/c1-22-15-10-12(11-16(23-2)19(15)24-3)13-6-4-7-14-18(13)25-20(21-14)17-8-5-9-26-17/h4-11H,1-3H3
InChIKeyMALBJLVKHLTIRS-UHFFFAOYSA-N
MW367.43 g/mol
LogP5.25
Rot. Bonds5

About 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole

2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole (PubChem CID 164614029) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole
PubChem CID164614029
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole
SMILESCOc1cc(-c2cccc3nc(-c4cccs4)oc23)cc(OC)c1OC
InChIInChI=1S/C20H17NO4S/c1-22-15-10-12(11-16(23-2)19(15)24-3)13-6-4-7-14-18(13)25-20(21-14)17-8-5-9-26-17/h4-11H,1-3H3
InChIKeyMALBJLVKHLTIRS-UHFFFAOYSA-N
XLogP5.25
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole?
The IUPAC name of 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole (CID 164614029) is 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole is COc1cc(-c2cccc3nc(-c4cccs4)oc23)cc(OC)c1OC.
What is the InChIKey of 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole?
The InChIKey is MALBJLVKHLTIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-22-15-10-12(11-16(23-2)19(15)24-3)13-6-4-7-14-18(13)25-20(21-14)17-8-5-9-26-17/h4-11H,1-3H3.
What are the key properties of 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole?
2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole has a molecular weight of 367.43 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole is sourced from PubChem (CID 164614029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).