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

C18H21NO3S — CID 2879073

IUPACethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(C)cc(C=O)c2C)sc2c1CCCC2
InChIInChI=1S/C18H21NO3S/c1-4-22-18(21)16-14-7-5-6-8-15(14)23-17(16)19-11(2)9-13(10-20)12(19)3/h9-10H,4-8H2,1-3H3
InChIKeyIWAQYICUTFQLPL-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.02
Rot. Bonds4

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

ethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2879073) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2879073
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Nameethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(C)cc(C=O)c2C)sc2c1CCCC2
InChIInChI=1S/C18H21NO3S/c1-4-22-18(21)16-14-7-5-6-8-15(14)23-17(16)19-11(2)9-13(10-20)12(19)3/h9-10H,4-8H2,1-3H3
InChIKeyIWAQYICUTFQLPL-UHFFFAOYSA-N
XLogP4.02
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2879073) is ethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2c(C)cc(C=O)c2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IWAQYICUTFQLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-4-22-18(21)16-14-7-5-6-8-15(14)23-17(16)19-11(2)9-13(10-20)12(19)3/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2879073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).