2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide

C14H16N2OS — CID 2123826

IUPAC2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide
SMILESCSc1cccc(-n2c(C)cc(C(N)=O)c2C)c1
InChIInChI=1S/C14H16N2OS/c1-9-7-13(14(15)17)10(2)16(9)11-5-4-6-12(8-11)18-3/h4-8H,1-3H3,(H2,15,17)
InChIKeyMKVCPIFDQISPHT-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.91
Rot. Bonds3

About 2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide

2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide (PubChem CID 2123826) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide
PubChem CID2123826
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide
SMILESCSc1cccc(-n2c(C)cc(C(N)=O)c2C)c1
InChIInChI=1S/C14H16N2OS/c1-9-7-13(14(15)17)10(2)16(9)11-5-4-6-12(8-11)18-3/h4-8H,1-3H3,(H2,15,17)
InChIKeyMKVCPIFDQISPHT-UHFFFAOYSA-N
XLogP2.91
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide (CID 2123826) is 2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide is CSc1cccc(-n2c(C)cc(C(N)=O)c2C)c1.
What is the InChIKey of 2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide?
The InChIKey is MKVCPIFDQISPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-9-7-13(14(15)17)10(2)16(9)11-5-4-6-12(8-11)18-3/h4-8H,1-3H3,(H2,15,17).
What are the key properties of 2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide?
2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide has a molecular weight of 260.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 2123826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).