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

C17H21NO2S — CID 3847263

IUPACmethyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(-n2c(C)ccc2C)sc2c1CCC(C)C2
InChIInChI=1S/C17H21NO2S/c1-10-5-8-13-14(9-10)21-16(15(13)17(19)20-4)18-11(2)6-7-12(18)3/h6-7,10H,5,8-9H2,1-4H3
InChIKeyQRDOWVSXUPFUQM-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.07
Rot. Bonds2

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

methyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3847263) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is methyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3847263
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(-n2c(C)ccc2C)sc2c1CCC(C)C2
InChIInChI=1S/C17H21NO2S/c1-10-5-8-13-14(9-10)21-16(15(13)17(19)20-4)18-11(2)6-7-12(18)3/h6-7,10H,5,8-9H2,1-4H3
InChIKeyQRDOWVSXUPFUQM-UHFFFAOYSA-N
XLogP4.07
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3847263) is methyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(-n2c(C)ccc2C)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is QRDOWVSXUPFUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-10-5-8-13-14(9-10)21-16(15(13)17(19)20-4)18-11(2)6-7-12(18)3/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of methyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 303.43 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethylpyrrol-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3847263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).