methyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate

C16H21NO3S — CID 10946743

IUPACmethyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate
SMILESCCCCNC(=O)/C=C1\CCCc2sc(C(=O)OC)cc21
InChIInChI=1S/C16H21NO3S/c1-3-4-8-17-15(18)9-11-6-5-7-13-12(11)10-14(21-13)16(19)20-2/h9-10H,3-8H2,1-2H3,(H,17,18)/b11-9+
InChIKeyJSENYFVZIXLGBC-PKNBQFBNSA-N
MW307.42 g/mol
LogP3.17
Rot. Bonds5

About methyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate

methyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate (PubChem CID 10946743) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate
PubChem CID10946743
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Namemethyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate
SMILESCCCCNC(=O)/C=C1\CCCc2sc(C(=O)OC)cc21
InChIInChI=1S/C16H21NO3S/c1-3-4-8-17-15(18)9-11-6-5-7-13-12(11)10-14(21-13)16(19)20-2/h9-10H,3-8H2,1-2H3,(H,17,18)/b11-9+
InChIKeyJSENYFVZIXLGBC-PKNBQFBNSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate (CID 10946743) is methyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate is CCCCNC(=O)/C=C1\CCCc2sc(C(=O)OC)cc21.
What is the InChIKey of methyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate?
The InChIKey is JSENYFVZIXLGBC-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-3-4-8-17-15(18)9-11-6-5-7-13-12(11)10-14(21-13)16(19)20-2/h9-10H,3-8H2,1-2H3,(H,17,18)/b11-9+.
What are the key properties of methyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate?
methyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate has a molecular weight of 307.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-[2-(butylamino)-2-oxoethylidene]-6,7-dihydro-5H-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 10946743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).