ethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate

C18H17NO2S — CID 102423191

IUPACethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)c(-c2ccccc2)cn1C
InChIInChI=1S/C18H17NO2S/c1-3-21-18(20)17-16(15-10-7-11-22-15)14(12-19(17)2)13-8-5-4-6-9-13/h4-12H,3H2,1-2H3
InChIKeyQQZKZXDNVOPFIN-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.60
Rot. Bonds4

About ethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate

ethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate (PubChem CID 102423191) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate
PubChem CID102423191
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Nameethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)c(-c2ccccc2)cn1C
InChIInChI=1S/C18H17NO2S/c1-3-21-18(20)17-16(15-10-7-11-22-15)14(12-19(17)2)13-8-5-4-6-9-13/h4-12H,3H2,1-2H3
InChIKeyQQZKZXDNVOPFIN-UHFFFAOYSA-N
XLogP4.60
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate (CID 102423191) is ethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2cccs2)c(-c2ccccc2)cn1C.
What is the InChIKey of ethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate?
The InChIKey is QQZKZXDNVOPFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-3-21-18(20)17-16(15-10-7-11-22-15)14(12-19(17)2)13-8-5-4-6-9-13/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate?
ethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 102423191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).