tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate

C19H25NO3S — CID 167136546

IUPACtert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC1=C(CCSc2ccc(C)cc2)C(=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25NO3S/c1-13-6-8-15(9-7-13)24-11-10-16-14(2)12-20(17(16)21)18(22)23-19(3,4)5/h6-9H,10-12H2,1-5H3
InChIKeyVFUWPNDFAUZGPP-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.57
Rot. Bonds4

About tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 167136546) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID167136546
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Nametert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC1=C(CCSc2ccc(C)cc2)C(=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25NO3S/c1-13-6-8-15(9-7-13)24-11-10-16-14(2)12-20(17(16)21)18(22)23-19(3,4)5/h6-9H,10-12H2,1-5H3
InChIKeyVFUWPNDFAUZGPP-UHFFFAOYSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate (CID 167136546) is tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate is CC1=C(CCSc2ccc(C)cc2)C(=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is VFUWPNDFAUZGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-13-6-8-15(9-7-13)24-11-10-16-14(2)12-20(17(16)21)18(22)23-19(3,4)5/h6-9H,10-12H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 347.48 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 167136546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).