ethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H21NO2S — CID 717635

IUPACethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(C)ccc2C)sc2c1CCCC2
InChIInChI=1S/C17H21NO2S/c1-4-20-17(19)15-13-7-5-6-8-14(13)21-16(15)18-11(2)9-10-12(18)3/h9-10H,4-8H2,1-3H3
InChIKeyFAVIXVTZAZZLCP-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.21
Rot. Bonds3

About ethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 717635) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID717635
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Nameethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(C)ccc2C)sc2c1CCCC2
InChIInChI=1S/C17H21NO2S/c1-4-20-17(19)15-13-7-5-6-8-14(13)21-16(15)18-11(2)9-10-12(18)3/h9-10H,4-8H2,1-3H3
InChIKeyFAVIXVTZAZZLCP-UHFFFAOYSA-N
XLogP4.21
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 717635) is ethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2c(C)ccc2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FAVIXVTZAZZLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-4-20-17(19)15-13-7-5-6-8-14(13)21-16(15)18-11(2)9-10-12(18)3/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 303.43 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 717635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).