2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol

C16H21NO2S — CID 5113465

IUPAC2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol
SMILESCCCC/N=C(\C)c1sc2ccc(OCC)cc2c1O
InChIInChI=1S/C16H21NO2S/c1-4-6-9-17-11(3)16-15(18)13-10-12(19-5-2)7-8-14(13)20-16/h7-8,10,18H,4-6,9H2,1-3H3/b17-11+
InChIKeyDUFACNHLWFMANJ-GZTJUZNOSA-N
MW291.42 g/mol
LogP4.61
Rot. Bonds6

About 2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol

2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol (PubChem CID 5113465) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol
PubChem CID5113465
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol
SMILESCCCC/N=C(\C)c1sc2ccc(OCC)cc2c1O
InChIInChI=1S/C16H21NO2S/c1-4-6-9-17-11(3)16-15(18)13-10-12(19-5-2)7-8-14(13)20-16/h7-8,10,18H,4-6,9H2,1-3H3/b17-11+
InChIKeyDUFACNHLWFMANJ-GZTJUZNOSA-N
XLogP4.61
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol?
The IUPAC name of 2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol (CID 5113465) is 2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol.
What is the SMILES notation for 2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol?
The canonical SMILES for 2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol is CCCC/N=C(\C)c1sc2ccc(OCC)cc2c1O.
What is the InChIKey of 2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol?
The InChIKey is DUFACNHLWFMANJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-4-6-9-17-11(3)16-15(18)13-10-12(19-5-2)7-8-14(13)20-16/h7-8,10,18H,4-6,9H2,1-3H3/b17-11+.
What are the key properties of 2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol?
2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol has a molecular weight of 291.42 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol is sourced from PubChem (CID 5113465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).