ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate

C13H13NO3S — CID 102534196

IUPACethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C(=O)c2cccs2)c1C
InChIInChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)9(7-14-11)12(15)10-5-4-6-18-10/h4-7,14H,3H2,1-2H3
InChIKeyTXDIHOFJHVSQRQ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.79
Rot. Bonds4

About ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate

ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate (PubChem CID 102534196) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate
PubChem CID102534196
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Nameethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C(=O)c2cccs2)c1C
InChIInChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)9(7-14-11)12(15)10-5-4-6-18-10/h4-7,14H,3H2,1-2H3
InChIKeyTXDIHOFJHVSQRQ-UHFFFAOYSA-N
XLogP2.79
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-ethoxy-1H-indol-3-yl)-thiophen-2-ylmethanone
CID 80643738
ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate
CID 44718470
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165
ethyl 2-[2-(thiophene-2-carbonyl)-1H-indol-3-yl]acetate
CID 138373891
ethyl 4-(1-thiophen-2-ylprop-1-enyl)benzoate
CID 90711977
ethyl thiophene-2-carboxylate;2-phenylthiophene
CID 173392308
(2-methylthiophen-3-yl)-thiophen-2-ylmethanone
CID 102830577
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
(4-methoxy-2,3-dimethylphenyl)-thiophen-2-ylmethanone
CID 57091683
ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42674496
ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate
CID 57435119
ethyl 2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetate
CID 54165251

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate (CID 102534196) is ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(C(=O)c2cccs2)c1C.
What is the InChIKey of ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate?
The InChIKey is TXDIHOFJHVSQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)9(7-14-11)12(15)10-5-4-6-18-10/h4-7,14H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate?
ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 102534196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).