(1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate

C26H18N4O3S — CID 16616552

IUPAC(1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
SMILESN#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCc2cn3ccccc3c2C#N)c1
InChIInChI=1S/C26H18N4O3S/c27-13-18-6-5-7-20(12-18)29-25(31)17-34-24-10-2-1-8-21(24)26(32)33-16-19-15-30-11-4-3-9-23(30)22(19)14-28/h1-12,15H,16-17H2,(H,29,31)
InChIKeyCESKYDKMLPWENM-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.77
Rot. Bonds7

About (1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate

(1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 16616552) has the molecular formula C26H18N4O3S and a molecular weight of 466.52 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID16616552
Molecular FormulaC26H18N4O3S
Molecular Weight466.52 g/mol
Exact Mass466.11
IUPAC Name(1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
SMILESN#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCc2cn3ccccc3c2C#N)c1
InChIInChI=1S/C26H18N4O3S/c27-13-18-6-5-7-20(12-18)29-25(31)17-34-24-10-2-1-8-21(24)26(32)33-16-19-15-30-11-4-3-9-23(30)22(19)14-28/h1-12,15H,16-17H2,(H,29,31)
InChIKeyCESKYDKMLPWENM-UHFFFAOYSA-N
XLogP4.77
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16616439
[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602
[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106587
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 16507345
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106461
N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 9336970
(1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate
CID 16616910
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42970808
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
CID 112760767
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 16571276
N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 78773836
(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
CID 16617072

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate (CID 16616552) is (1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate is N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCc2cn3ccccc3c2C#N)c1.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is CESKYDKMLPWENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O3S/c27-13-18-6-5-7-20(12-18)29-25(31)17-34-24-10-2-1-8-21(24)26(32)33-16-19-15-30-11-4-3-9-23(30)22(19)14-28/h1-12,15H,16-17H2,(H,29,31).
What are the key properties of (1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
(1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 466.52 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 16616552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).