ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

C14H17NO4S — CID 2830694

IUPACethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC)sc2c1CCCC2=O
InChIInChI=1S/C14H17NO4S/c1-3-10(17)15-13-11(14(18)19-4-2)8-6-5-7-9(16)12(8)20-13/h3-7H2,1-2H3,(H,15,17)
InChIKeyRFSLXCONCHROQW-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.79
Rot. Bonds4

About ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 2830694) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID2830694
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Nameethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC)sc2c1CCCC2=O
InChIInChI=1S/C14H17NO4S/c1-3-10(17)15-13-11(14(18)19-4-2)8-6-5-7-9(16)12(8)20-13/h3-7H2,1-2H3,(H,15,17)
InChIKeyRFSLXCONCHROQW-UHFFFAOYSA-N
XLogP2.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-(diethylamino)acetyl]amino]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 3123927
ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2829048
ethyl 2-acetamido-7-[(2-acetamido-3-ethoxycarbonyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 4872732
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-[(2-cyclopentylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 46094929
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-dimethylazanium
CID 7047611
ethyl (5S)-5-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 930585
ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 147439705
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl N-[2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521540

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (CID 2830694) is ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC)sc2c1CCCC2=O.
What is the InChIKey of ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is RFSLXCONCHROQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-3-10(17)15-13-11(14(18)19-4-2)8-6-5-7-9(16)12(8)20-13/h3-7H2,1-2H3,(H,15,17).
What are the key properties of ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2830694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).