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

C17H19NO3S — CID 879331

IUPACmethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(-n2c(C)cc(C=O)c2C)sc2c1CCCC2
InChIInChI=1S/C17H19NO3S/c1-10-8-12(9-19)11(2)18(10)16-15(17(20)21-3)13-6-4-5-7-14(13)22-16/h8-9H,4-7H2,1-3H3
InChIKeyOXFIWBCFEMDNNG-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.63
Rot. Bonds3

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

methyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 879331) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID879331
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namemethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(-n2c(C)cc(C=O)c2C)sc2c1CCCC2
InChIInChI=1S/C17H19NO3S/c1-10-8-12(9-19)11(2)18(10)16-15(17(20)21-3)13-6-4-5-7-14(13)22-16/h8-9H,4-7H2,1-3H3
InChIKeyOXFIWBCFEMDNNG-UHFFFAOYSA-N
XLogP3.63
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 879331) is methyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(-n2c(C)cc(C=O)c2C)sc2c1CCCC2.
What is the InChIKey of methyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OXFIWBCFEMDNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-10-8-12(9-19)11(2)18(10)16-15(17(20)21-3)13-6-4-5-7-14(13)22-16/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 879331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).