(1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C18H12ClN3O3S — CID 71887726

IUPAC(1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESN#Cc1c(COC(=O)C2CC(c3ccc(Cl)s3)=NO2)cn2ccccc12
InChIInChI=1S/C18H12ClN3O3S/c19-17-5-4-16(26-17)13-7-15(25-21-13)18(23)24-10-11-9-22-6-2-1-3-14(22)12(11)8-20/h1-6,9,15H,7,10H2
InChIKeyOVNPWLBNPMBKEI-UHFFFAOYSA-N
MW385.83 g/mol
LogP3.76
Rot. Bonds4

About (1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate

(1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 71887726) has the molecular formula C18H12ClN3O3S and a molecular weight of 385.83 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID71887726
Molecular FormulaC18H12ClN3O3S
Molecular Weight385.83 g/mol
Exact Mass385.03
IUPAC Name(1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESN#Cc1c(COC(=O)C2CC(c3ccc(Cl)s3)=NO2)cn2ccccc12
InChIInChI=1S/C18H12ClN3O3S/c19-17-5-4-16(26-17)13-7-15(25-21-13)18(23)24-10-11-9-22-6-2-1-3-14(22)12(11)8-20/h1-6,9,15H,7,10H2
InChIKeyOVNPWLBNPMBKEI-UHFFFAOYSA-N
XLogP3.76
TPSA76.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 71887726) is (1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate is N#Cc1c(COC(=O)C2CC(c3ccc(Cl)s3)=NO2)cn2ccccc12.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is OVNPWLBNPMBKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3S/c19-17-5-4-16(26-17)13-7-15(25-21-13)18(23)24-10-11-9-22-6-2-1-3-14(22)12(11)8-20/h1-6,9,15H,7,10H2.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
(1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 385.83 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 71887726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).