benzyl 3-(5-cyanothiophen-2-yl)benzoate

C19H13NO2S — CID 172650997

IUPACbenzyl 3-(5-cyanothiophen-2-yl)benzoate
SMILESN#Cc1ccc(-c2cccc(C(=O)OCc3ccccc3)c2)s1
InChIInChI=1S/C19H13NO2S/c20-12-17-9-10-18(23-17)15-7-4-8-16(11-15)19(21)22-13-14-5-2-1-3-6-14/h1-11H,13H2
InChIKeyLNBNQLPYXKDWEG-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.64
Rot. Bonds4

About benzyl 3-(5-cyanothiophen-2-yl)benzoate

benzyl 3-(5-cyanothiophen-2-yl)benzoate (PubChem CID 172650997) has the molecular formula C19H13NO2S and a molecular weight of 319.39 g/mol. Its IUPAC name is benzyl 3-(5-cyanothiophen-2-yl)benzoate.

Molecular Properties

Compound Namebenzyl 3-(5-cyanothiophen-2-yl)benzoate
PubChem CID172650997
Molecular FormulaC19H13NO2S
Molecular Weight319.39 g/mol
Exact Mass319.07
IUPAC Namebenzyl 3-(5-cyanothiophen-2-yl)benzoate
SMILESN#Cc1ccc(-c2cccc(C(=O)OCc3ccccc3)c2)s1
InChIInChI=1S/C19H13NO2S/c20-12-17-9-10-18(23-17)15-7-4-8-16(11-15)19(21)22-13-14-5-2-1-3-6-14/h1-11H,13H2
InChIKeyLNBNQLPYXKDWEG-UHFFFAOYSA-N
XLogP4.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 177345183
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CID 59132221
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benzyl benzoate
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benzyl 3-(2-chloropyrimidin-4-yl)benzoate
CID 44754977
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl 3-acetyloxybenzoate
CID 11334719
(3-phenylmethoxycarbonylphenyl)boronic acid
CID 2773249
(4-phenylphenyl)methyl 3-methylsulfonylbenzoate
CID 18155710
benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride
CID 158633684
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
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CID 172648962

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(5-cyanothiophen-2-yl)benzoate?
The IUPAC name of benzyl 3-(5-cyanothiophen-2-yl)benzoate (CID 172650997) is benzyl 3-(5-cyanothiophen-2-yl)benzoate.
What is the SMILES notation for benzyl 3-(5-cyanothiophen-2-yl)benzoate?
The canonical SMILES for benzyl 3-(5-cyanothiophen-2-yl)benzoate is N#Cc1ccc(-c2cccc(C(=O)OCc3ccccc3)c2)s1.
What is the InChIKey of benzyl 3-(5-cyanothiophen-2-yl)benzoate?
The InChIKey is LNBNQLPYXKDWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO2S/c20-12-17-9-10-18(23-17)15-7-4-8-16(11-15)19(21)22-13-14-5-2-1-3-6-14/h1-11H,13H2.
What are the key properties of benzyl 3-(5-cyanothiophen-2-yl)benzoate?
benzyl 3-(5-cyanothiophen-2-yl)benzoate has a molecular weight of 319.39 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(5-cyanothiophen-2-yl)benzoate is sourced from PubChem (CID 172650997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).