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

C16H17NO3S — CID 2748353

IUPACethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2cccc2C=O)sc2c1CCCC2
InChIInChI=1S/C16H17NO3S/c1-2-20-16(19)14-12-7-3-4-8-13(12)21-15(14)17-9-5-6-11(17)10-18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyUOXAUTLWKPQCRA-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.41
Rot. Bonds4

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

ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2748353) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2748353
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Nameethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2cccc2C=O)sc2c1CCCC2
InChIInChI=1S/C16H17NO3S/c1-2-20-16(19)14-12-7-3-4-8-13(12)21-15(14)17-9-5-6-11(17)10-18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyUOXAUTLWKPQCRA-UHFFFAOYSA-N
XLogP3.41
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate
CID 1111963
ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92873584
ethyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124582736
ethyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124908089
ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2879508
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53475213
ethyl 2-[(2-hydroxy-3-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881430
ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
ethyl 2-[[2-(3-formylindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2198330

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2748353) is ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2cccc2C=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UOXAUTLWKPQCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-2-20-16(19)14-12-7-3-4-8-13(12)21-15(14)17-9-5-6-11(17)10-18/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2748353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).