methyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate

C11H9NO3S — CID 12748825

IUPACmethyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccsc2C=O)[nH]1
InChIInChI=1S/C11H9NO3S/c1-15-11(14)9-3-2-8(12-9)7-4-5-16-10(7)6-13/h2-6,12H,1H3
InChIKeyDDJLDAOKEXADQP-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.34
Rot. Bonds3

About methyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate

methyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate (PubChem CID 12748825) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is methyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate
PubChem CID12748825
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Namemethyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccsc2C=O)[nH]1
InChIInChI=1S/C11H9NO3S/c1-15-11(14)9-3-2-8(12-9)7-4-5-16-10(7)6-13/h2-6,12H,1H3
InChIKeyDDJLDAOKEXADQP-UHFFFAOYSA-N
XLogP2.34
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.34
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

methyl 5-(3-methylthiophen-2-yl)-1H-pyrrole-2-carboxylate
CID 141074208
methyl 5-(2-aminophenyl)-1H-pyrrole-2-carboxylate
CID 117222306
methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate
CID 117222354
methyl 5-fluoro-1H-pyrrole-2-carboxylate
CID 118498377
methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate
CID 11779113
methyl 5-(4-chloro-5-methylthiophen-2-yl)-1H-pyrrole-2-carboxylate
CID 70855499
methyl 5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 102453349
methyl 4-oxo-7H-thieno[2,3-b]pyridine-6-carboxylate
CID 15166985
3-(2-hydroxyphenyl)thiophene-2-carbaldehyde
CID 121218693
methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate
CID 44718745
methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate
CID 88791493
methyl 5-(4-methoxy-6-methylpyrimidin-5-yl)-1H-pyrrole-2-carboxylate
CID 163269595

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate (CID 12748825) is methyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(-c2ccsc2C=O)[nH]1.
What is the InChIKey of methyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is DDJLDAOKEXADQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c1-15-11(14)9-3-2-8(12-9)7-4-5-16-10(7)6-13/h2-6,12H,1H3.
What are the key properties of methyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate?
methyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 235.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 12748825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).