ethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate

C11H12N4O2S — CID 15149173

IUPACethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate
SMILESCCOC(=O)Nc1[nH]c(SCC)c(C#N)c1C#N
InChIInChI=1S/C11H12N4O2S/c1-3-17-11(16)15-9-7(5-12)8(6-13)10(14-9)18-4-2/h14H,3-4H2,1-2H3,(H,15,16)
InChIKeyOBSVKWTXUYPQES-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.44
Rot. Bonds4

About ethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate

ethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate (PubChem CID 15149173) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate
PubChem CID15149173
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Nameethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate
SMILESCCOC(=O)Nc1[nH]c(SCC)c(C#N)c1C#N
InChIInChI=1S/C11H12N4O2S/c1-3-17-11(16)15-9-7(5-12)8(6-13)10(14-9)18-4-2/h14H,3-4H2,1-2H3,(H,15,16)
InChIKeyOBSVKWTXUYPQES-UHFFFAOYSA-N
XLogP2.44
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate?
The IUPAC name of ethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate (CID 15149173) is ethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate.
What is the SMILES notation for ethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate?
The canonical SMILES for ethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate is CCOC(=O)Nc1[nH]c(SCC)c(C#N)c1C#N.
What is the InChIKey of ethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate?
The InChIKey is OBSVKWTXUYPQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-3-17-11(16)15-9-7(5-12)8(6-13)10(14-9)18-4-2/h14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of ethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate?
ethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate has a molecular weight of 264.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3,4-dicyano-5-ethylsulfanyl-1H-pyrrol-2-yl)carbamate is sourced from PubChem (CID 15149173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).