(2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene

C21H22N2O3S — CID 143008889

IUPAC(2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene
SMILESC=C/C(C#CCNC=O)=C\C=C(/C)C(=O)NO.Cc1cc2ccccc2s1
InChIInChI=1S/C12H14N2O3.C9H8S/c1-3-11(5-4-8-13-9-15)7-6-10(2)12(16)14-17;1-7-6-8-4-2-3-5-9(8)10-7/h3,6-7,9,17H,1,8H2,2H3,(H,13,15)(H,14,16);2-6H,1H3/b10-6+,11-7+;
InChIKeyIUOCYWZXUDVORX-MODGIHDZSA-N
MW382.49 g/mol
LogP3.51
Rot. Bonds5

About (2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene

(2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene (PubChem CID 143008889) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene.

Molecular Properties

Compound Name(2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene
PubChem CID143008889
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene
SMILESC=C/C(C#CCNC=O)=C\C=C(/C)C(=O)NO.Cc1cc2ccccc2s1
InChIInChI=1S/C12H14N2O3.C9H8S/c1-3-11(5-4-8-13-9-15)7-6-10(2)12(16)14-17;1-7-6-8-4-2-3-5-9(8)10-7/h3,6-7,9,17H,1,8H2,2H3,(H,13,15)(H,14,16);2-6H,1H3/b10-6+,11-7+;
InChIKeyIUOCYWZXUDVORX-MODGIHDZSA-N
XLogP3.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide
CID 143008890
(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
CID 142740243
N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 78804826
sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide
CID 158311681
N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide
CID 22858851
methyl 4-(1-benzothiophen-2-yl)but-3-enoate
CID 170501008
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]acetamide
CID 99979783
N-(4-bromo-2,6-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 60793818
[2-(1-benzothiophen-2-yl)-2-oxoethyl] acetate
CID 102589864
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal
CID 173366121
1-benzothiophen-2-yl-(5-methylthiophen-3-yl)methanone
CID 114976116

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene?
The IUPAC name of (2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene (CID 143008889) is (2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene.
What is the SMILES notation for (2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene?
The canonical SMILES for (2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene is C=C/C(C#CCNC=O)=C\C=C(/C)C(=O)NO.Cc1cc2ccccc2s1.
What is the InChIKey of (2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene?
The InChIKey is IUOCYWZXUDVORX-MODGIHDZSA-N. The full InChI is InChI=1S/C12H14N2O3.C9H8S/c1-3-11(5-4-8-13-9-15)7-6-10(2)12(16)14-17;1-7-6-8-4-2-3-5-9(8)10-7/h3,6-7,9,17H,1,8H2,2H3,(H,13,15)(H,14,16);2-6H,1H3/b10-6+,11-7+;.
What are the key properties of (2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene?
(2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene has a molecular weight of 382.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-ethenyl-8-formamido-N-hydroxy-2-methylocta-2,4-dien-6-ynamide;2-methyl-1-benzothiophene is sourced from PubChem (CID 143008889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).