(3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

C16H17N5O2S — CID 71769021

IUPAC(3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
SMILESC/C(CC(=O)Nc1sc2c(c1C#N)CCCC2)=N\NC(=O)CC#N
InChIInChI=1S/C16H17N5O2S/c1-10(20-21-14(22)6-7-17)8-15(23)19-16-12(9-18)11-4-2-3-5-13(11)24-16/h2-6,8H2,1H3,(H,19,23)(H,21,22)/b20-10+
InChIKeyGFNIOGDQHCZSGI-KEBDBYFISA-N
MW343.41 g/mol
LogP2.23
Rot. Bonds5

About (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

(3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (PubChem CID 71769021) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.

Molecular Properties

Compound Name(3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
PubChem CID71769021
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name(3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
SMILESC/C(CC(=O)Nc1sc2c(c1C#N)CCCC2)=N\NC(=O)CC#N
InChIInChI=1S/C16H17N5O2S/c1-10(20-21-14(22)6-7-17)8-15(23)19-16-12(9-18)11-4-2-3-5-13(11)24-16/h2-6,8H2,1H3,(H,19,23)(H,21,22)/b20-10+
InChIKeyGFNIOGDQHCZSGI-KEBDBYFISA-N
XLogP2.23
TPSA118.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 10359851
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide
CID 82358522
2-(azepan-1-ium-1-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 3534908
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 75414435
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
CID 8930112
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(1,3-dioxan-2-yl)acetamide
CID 154756416

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The IUPAC name of (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (CID 71769021) is (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.
What is the SMILES notation for (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The canonical SMILES for (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is C/C(CC(=O)Nc1sc2c(c1C#N)CCCC2)=N\NC(=O)CC#N.
What is the InChIKey of (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The InChIKey is GFNIOGDQHCZSGI-KEBDBYFISA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-10(20-21-14(22)6-7-17)8-15(23)19-16-12(9-18)11-4-2-3-5-13(11)24-16/h2-6,8H2,1H3,(H,19,23)(H,21,22)/b20-10+.
What are the key properties of (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
(3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide has a molecular weight of 343.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is sourced from PubChem (CID 71769021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).