2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid

C14H15NO3S — CID 1265683

IUPAC2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(-n2c(C)cc(C=O)c2C)c(C(=O)O)c1C
InChIInChI=1S/C14H15NO3S/c1-7-5-11(6-16)9(3)15(7)13-12(14(17)18)8(2)10(4)19-13/h5-6H,1-4H3,(H,17,18)
InChIKeyYQHDADUICGBFID-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.28
Rot. Bonds3

About 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid

2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 1265683) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID1265683
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(-n2c(C)cc(C=O)c2C)c(C(=O)O)c1C
InChIInChI=1S/C14H15NO3S/c1-7-5-11(6-16)9(3)15(7)13-12(14(17)18)8(2)10(4)19-13/h5-6H,1-4H3,(H,17,18)
InChIKeyYQHDADUICGBFID-UHFFFAOYSA-N
XLogP3.28
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-thiophenecarboxylic acid
CID 2808627
4,5-Dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylic acid
CID 900051
3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylic acid
CID 2808418
2,5-Dimethyl-1-[(thiophen-2-yl)methyl]-1H-pyrrole-3-carboxylic acid
CID 2736309
2-(3-Formyl-2,5-dimethyl-1-pyrrolyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester
CID 879331
2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2967291
5-Methyl-2-pyrrol-1-yl-thiophene-3-carboxylic acid
CID 2748348
2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2055729
Ethyl 2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 2879073
3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 754329
3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid
CID 754331
2-{3-[2-cyano-2-(4-fluorophenyl)vinyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5-dimethyl-3-thiophenecarboxylic acid
CID 6456630

Frequently Asked Questions

What is the IUPAC name of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid (CID 1265683) is 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid is Cc1sc(-n2c(C)cc(C=O)c2C)c(C(=O)O)c1C.
What is the InChIKey of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is YQHDADUICGBFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-7-5-11(6-16)9(3)15(7)13-12(14(17)18)8(2)10(4)19-13/h5-6H,1-4H3,(H,17,18).
What are the key properties of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid?
2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of 3.28, 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-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 1265683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).