methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate

C17H11NO3S — CID 165354587

IUPACmethyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nc3c(ccc4ccccc43)o2)s1
InChIInChI=1S/C17H11NO3S/c1-20-17(19)14-9-8-13(22-14)16-18-15-11-5-3-2-4-10(11)6-7-12(15)21-16/h2-9H,1H3
InChIKeyXQSLBHSHTSMGFW-UHFFFAOYSA-N
MW309.35 g/mol
LogP4.50
Rot. Bonds2

About methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate

methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate (PubChem CID 165354587) has the molecular formula C17H11NO3S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate
PubChem CID165354587
Molecular FormulaC17H11NO3S
Molecular Weight309.35 g/mol
Exact Mass309.05
IUPAC Namemethyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nc3c(ccc4ccccc43)o2)s1
InChIInChI=1S/C17H11NO3S/c1-20-17(19)14-9-8-13(22-14)16-18-15-11-5-3-2-4-10(11)6-7-12(15)21-16/h2-9H,1H3
InChIKeyXQSLBHSHTSMGFW-UHFFFAOYSA-N
XLogP4.50
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate?
The IUPAC name of methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate (CID 165354587) is methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate is COC(=O)c1ccc(-c2nc3c(ccc4ccccc43)o2)s1.
What is the InChIKey of methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate?
The InChIKey is XQSLBHSHTSMGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3S/c1-20-17(19)14-9-8-13(22-14)16-18-15-11-5-3-2-4-10(11)6-7-12(15)21-16/h2-9H,1H3.
What are the key properties of methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate?
methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 165354587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).