tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate

C17H23N3O2S — CID 171481616

IUPACtert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate
SMILESCc1ccc(SCCNC(=O)OC(C)(C)C)n1-c1ccccn1
InChIInChI=1S/C17H23N3O2S/c1-13-8-9-15(20(13)14-7-5-6-10-18-14)23-12-11-19-16(21)22-17(2,3)4/h5-10H,11-12H2,1-4H3,(H,19,21)
InChIKeyYJDUFVWPHUQFBU-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate

tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate (PubChem CID 171481616) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate
PubChem CID171481616
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Nametert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate
SMILESCc1ccc(SCCNC(=O)OC(C)(C)C)n1-c1ccccn1
InChIInChI=1S/C17H23N3O2S/c1-13-8-9-15(20(13)14-7-5-6-10-18-14)23-12-11-19-16(21)22-17(2,3)4/h5-10H,11-12H2,1-4H3,(H,19,21)
InChIKeyYJDUFVWPHUQFBU-UHFFFAOYSA-N
XLogP3.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
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tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate
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2-[2-(4-chlorophenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine
CID 171481611
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
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4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tripyridin-2-ylphosphanium
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate (CID 171481616) is tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate is Cc1ccc(SCCNC(=O)OC(C)(C)C)n1-c1ccccn1.
What is the InChIKey of tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate?
The InChIKey is YJDUFVWPHUQFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13-8-9-15(20(13)14-7-5-6-10-18-14)23-12-11-19-16(21)22-17(2,3)4/h5-10H,11-12H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate?
tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate has a molecular weight of 333.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate is sourced from PubChem (CID 171481616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).