2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde

C13H15NOS — CID 62056250

IUPAC2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde
SMILESCc1ccc(Cn2c(C)cc(C=O)c2C)s1
InChIInChI=1S/C13H15NOS/c1-9-6-12(8-15)11(3)14(9)7-13-5-4-10(2)16-13/h4-6,8H,7H2,1-3H3
InChIKeyBTRAEXVYCNDOOV-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.34
Rot. Bonds3

About 2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde

2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde (PubChem CID 62056250) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde
PubChem CID62056250
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde
SMILESCc1ccc(Cn2c(C)cc(C=O)c2C)s1
InChIInChI=1S/C13H15NOS/c1-9-6-12(8-15)11(3)14(9)7-13-5-4-10(2)16-13/h4-6,8H,7H2,1-3H3
InChIKeyBTRAEXVYCNDOOV-UHFFFAOYSA-N
XLogP3.34
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde (CID 62056250) is 2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde is Cc1ccc(Cn2c(C)cc(C=O)c2C)s1.
What is the InChIKey of 2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde?
The InChIKey is BTRAEXVYCNDOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-9-6-12(8-15)11(3)14(9)7-13-5-4-10(2)16-13/h4-6,8H,7H2,1-3H3.
What are the key properties of 2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde?
2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde has a molecular weight of 233.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 62056250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).