N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide

C20H20N4O3S — CID 4107711

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide
SMILESCCOc1ccccc1C=NNC(=O)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C20H20N4O3S/c1-2-27-16-9-5-3-7-13(16)12-22-24-19(26)18(25)23-20-15(11-21)14-8-4-6-10-17(14)28-20/h3,5,7,9,12H,2,4,6,8,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyOGMNPBCDYIHSSP-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.99
Rot. Bonds5

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide (PubChem CID 4107711) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide
PubChem CID4107711
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide
SMILESCCOc1ccccc1C=NNC(=O)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C20H20N4O3S/c1-2-27-16-9-5-3-7-13(16)12-22-24-19(26)18(25)23-20-15(11-21)14-8-4-6-10-17(14)28-20/h3,5,7,9,12H,2,4,6,8,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyOGMNPBCDYIHSSP-UHFFFAOYSA-N
XLogP2.99
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
CID 4585696
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 136690324
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2,4,6-trimethylphenyl)methylideneamino]oxamide
CID 3634910
1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea
CID 166631405
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide
CID 6180699
ethyl 2-[[2-[(2E)-2-[[2-(2-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19661782
ethyl 2-[[2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 6878483
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
CID 4046505
methyl 2-[[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135554191
[1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3727661
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 21382690
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
CID 6267918

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide (CID 4107711) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide is CCOc1ccccc1C=NNC(=O)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide?
The InChIKey is OGMNPBCDYIHSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-2-27-16-9-5-3-7-13(16)12-22-24-19(26)18(25)23-20-15(11-21)14-8-4-6-10-17(14)28-20/h3,5,7,9,12H,2,4,6,8,10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide has a molecular weight of 396.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 4107711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).