2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C16H17NO3S — CID 2967291

IUPAC2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(C=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C16H17NO3S/c1-9-7-11(8-18)10(2)17(9)15-14(16(19)20)12-5-3-4-6-13(12)21-15/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyYJSXRWPPIARAEQ-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.55
Rot. Bonds3

About 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 2967291) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID2967291
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(C=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C16H17NO3S/c1-9-7-11(8-18)10(2)17(9)15-14(16(19)20)12-5-3-4-6-13(12)21-15/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyYJSXRWPPIARAEQ-UHFFFAOYSA-N
XLogP3.55
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 2967291) is 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1cc(C=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is YJSXRWPPIARAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-9-7-11(8-18)10(2)17(9)15-14(16(19)20)12-5-3-4-6-13(12)21-15/h7-8H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 2967291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).