ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate

C17H21ClN2O4S — CID 135458665

IUPACethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate
SMILESCCCCC(=O)Nc1sc2c(c1C(=O)OCC)CCC(/C=N/O)=C2Cl
InChIInChI=1S/C17H21ClN2O4S/c1-3-5-6-12(21)20-16-13(17(22)24-4-2)11-8-7-10(9-19-23)14(18)15(11)25-16/h9,23H,3-8H2,1-2H3,(H,20,21)/b19-9+
InChIKeyAEIPRVSMLYGFSI-DJKKODMXSA-N
MW384.89 g/mol
LogP4.41
Rot. Bonds7

About ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate

ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate (PubChem CID 135458665) has the molecular formula C17H21ClN2O4S and a molecular weight of 384.89 g/mol. Its IUPAC name is ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate
PubChem CID135458665
Molecular FormulaC17H21ClN2O4S
Molecular Weight384.89 g/mol
Exact Mass384.09
IUPAC Nameethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate
SMILESCCCCC(=O)Nc1sc2c(c1C(=O)OCC)CCC(/C=N/O)=C2Cl
InChIInChI=1S/C17H21ClN2O4S/c1-3-5-6-12(21)20-16-13(17(22)24-4-2)11-8-7-10(9-19-23)14(18)15(11)25-16/h9,23H,3-8H2,1-2H3,(H,20,21)/b19-9+
InChIKeyAEIPRVSMLYGFSI-DJKKODMXSA-N
XLogP4.41
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate
CID 1127148
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2830694
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734
ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757650
ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4224753
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
CID 28694173
ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride
CID 175654115
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate (CID 135458665) is ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate is CCCCC(=O)Nc1sc2c(c1C(=O)OCC)CCC(/C=N/O)=C2Cl.
What is the InChIKey of ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate?
The InChIKey is AEIPRVSMLYGFSI-DJKKODMXSA-N. The full InChI is InChI=1S/C17H21ClN2O4S/c1-3-5-6-12(21)20-16-13(17(22)24-4-2)11-8-7-10(9-19-23)14(18)15(11)25-16/h9,23H,3-8H2,1-2H3,(H,20,21)/b19-9+.
What are the key properties of ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate?
ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate has a molecular weight of 384.89 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135458665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).