methyl 3-(2-cyanothiophen-3-yl)benzoate

C13H9NO2S — CID 18945141

IUPACmethyl 3-(2-cyanothiophen-3-yl)benzoate
SMILESCOC(=O)c1cccc(-c2ccsc2C#N)c1
InChIInChI=1S/C13H9NO2S/c1-16-13(15)10-4-2-3-9(7-10)11-5-6-17-12(11)8-14/h2-7H,1H3
InChIKeyYHCPHZXZXUBDGY-UHFFFAOYSA-N
MW243.29 g/mol
LogP3.07
Rot. Bonds2

About methyl 3-(2-cyanothiophen-3-yl)benzoate

methyl 3-(2-cyanothiophen-3-yl)benzoate (PubChem CID 18945141) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is methyl 3-(2-cyanothiophen-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-cyanothiophen-3-yl)benzoate
PubChem CID18945141
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Namemethyl 3-(2-cyanothiophen-3-yl)benzoate
SMILESCOC(=O)c1cccc(-c2ccsc2C#N)c1
InChIInChI=1S/C13H9NO2S/c1-16-13(15)10-4-2-3-9(7-10)11-5-6-17-12(11)8-14/h2-7H,1H3
InChIKeyYHCPHZXZXUBDGY-UHFFFAOYSA-N
XLogP3.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
methyl 3-(2-fluoro-5-methylphenyl)benzoate
CID 75488323
methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169398246
methyl 3-(6-cyano-3-pyridinyl)benzoate
CID 69487036
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate
CID 170101088
methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
CID 164887686
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-(4-aminofuran-3-yl)benzoate
CID 134284368
2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid
CID 53227079
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyanothiophen-3-yl)benzoate?
The IUPAC name of methyl 3-(2-cyanothiophen-3-yl)benzoate (CID 18945141) is methyl 3-(2-cyanothiophen-3-yl)benzoate.
What is the SMILES notation for methyl 3-(2-cyanothiophen-3-yl)benzoate?
The canonical SMILES for methyl 3-(2-cyanothiophen-3-yl)benzoate is COC(=O)c1cccc(-c2ccsc2C#N)c1.
What is the InChIKey of methyl 3-(2-cyanothiophen-3-yl)benzoate?
The InChIKey is YHCPHZXZXUBDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c1-16-13(15)10-4-2-3-9(7-10)11-5-6-17-12(11)8-14/h2-7H,1H3.
What are the key properties of methyl 3-(2-cyanothiophen-3-yl)benzoate?
methyl 3-(2-cyanothiophen-3-yl)benzoate has a molecular weight of 243.29 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyanothiophen-3-yl)benzoate is sourced from PubChem (CID 18945141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).