2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide

C18H24N2OS — CID 17483813

IUPAC2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCSc2ccccc2)c(C)n1C(C)C
InChIInChI=1S/C18H24N2OS/c1-13(2)20-14(3)12-17(15(20)4)18(21)19-10-11-22-16-8-6-5-7-9-16/h5-9,12-13H,10-11H2,1-4H3,(H,19,21)
InChIKeyUTAYTXWBGLRBKB-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.21
Rot. Bonds6

About 2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide

2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide (PubChem CID 17483813) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide
PubChem CID17483813
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCSc2ccccc2)c(C)n1C(C)C
InChIInChI=1S/C18H24N2OS/c1-13(2)20-14(3)12-17(15(20)4)18(21)19-10-11-22-16-8-6-5-7-9-16/h5-9,12-13H,10-11H2,1-4H3,(H,19,21)
InChIKeyUTAYTXWBGLRBKB-UHFFFAOYSA-N
XLogP4.21
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide (CID 17483813) is 2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide is Cc1cc(C(=O)NCCSc2ccccc2)c(C)n1C(C)C.
What is the InChIKey of 2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is UTAYTXWBGLRBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-13(2)20-14(3)12-17(15(20)4)18(21)19-10-11-22-16-8-6-5-7-9-16/h5-9,12-13H,10-11H2,1-4H3,(H,19,21).
What are the key properties of 2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide?
2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 316.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 17483813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).