ethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate

C12H13NO2S — CID 11447685

IUPACethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c[nH]c1-c1cccs1
InChIInChI=1S/C12H13NO2S/c1-3-15-12(14)10-8(2)7-13-11(10)9-5-4-6-16-9/h4-7,13H,3H2,1-2H3
InChIKeyTXZXMHCMHYAQQK-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.23
Rot. Bonds3

About ethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate

ethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate (PubChem CID 11447685) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is ethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate
PubChem CID11447685
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Nameethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c[nH]c1-c1cccs1
InChIInChI=1S/C12H13NO2S/c1-3-15-12(14)10-8(2)7-13-11(10)9-5-4-6-16-9/h4-7,13H,3H2,1-2H3
InChIKeyTXZXMHCMHYAQQK-UHFFFAOYSA-N
XLogP3.23
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate (CID 11447685) is ethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)c[nH]c1-c1cccs1.
What is the InChIKey of ethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate?
The InChIKey is TXZXMHCMHYAQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-3-15-12(14)10-8(2)7-13-11(10)9-5-4-6-16-9/h4-7,13H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate?
ethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate has a molecular weight of 235.31 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-thiophen-2-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 11447685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).