(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate

C18H16N2O2S — CID 18279213

IUPAC(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCc2cn3ccccc3c2C#N)cc1C
InChIInChI=1S/C18H16N2O2S/c1-3-16-12(2)8-17(23-16)18(21)22-11-13-10-20-7-5-4-6-15(20)14(13)9-19/h4-8,10H,3,11H2,1-2H3
InChIKeyHXDPWWZHCRVOEP-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.10
Rot. Bonds4

About (1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate

(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 18279213) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID18279213
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCc2cn3ccccc3c2C#N)cc1C
InChIInChI=1S/C18H16N2O2S/c1-3-16-12(2)8-17(23-16)18(21)22-11-13-10-20-7-5-4-6-15(20)14(13)9-19/h4-8,10H,3,11H2,1-2H3
InChIKeyHXDPWWZHCRVOEP-UHFFFAOYSA-N
XLogP4.10
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
CID 16617072
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CID 16616468
(1-cyanoindolizin-2-yl)methyl pyridine-2-carboxylate
CID 18148882
(1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate
CID 16616910
(1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 16582195
(1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate
CID 16617055
(1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16619608
(1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730421
(1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 55554167
(1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55482263
(1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
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(1-cyanoindolizin-2-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 16619565

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate (CID 18279213) is (1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)OCc2cn3ccccc3c2C#N)cc1C.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is HXDPWWZHCRVOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-3-16-12(2)8-17(23-16)18(21)22-11-13-10-20-7-5-4-6-15(20)14(13)9-19/h4-8,10H,3,11H2,1-2H3.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 324.41 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 18279213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).