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

C18H15N5O4S — CID 6267918

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
SMILESN#Cc1c(NC(=O)C(=O)N/N=C\c2cccc([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C18H15N5O4S/c19-9-14-13-6-1-2-7-15(13)28-18(14)21-16(24)17(25)22-20-10-11-4-3-5-12(8-11)23(26)27/h3-5,8,10H,1-2,6-7H2,(H,21,24)(H,22,25)/b20-10-
InChIKeyRKGYKCDSQMGQER-JMIUGGIZSA-N
MW397.42 g/mol
LogP2.50
Rot. Bonds4

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide (PubChem CID 6267918) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
PubChem CID6267918
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
SMILESN#Cc1c(NC(=O)C(=O)N/N=C\c2cccc([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C18H15N5O4S/c19-9-14-13-6-1-2-7-15(13)28-18(14)21-16(24)17(25)22-20-10-11-4-3-5-12(8-11)23(26)27/h3-5,8,10H,1-2,6-7H2,(H,21,24)(H,22,25)/b20-10-
InChIKeyRKGYKCDSQMGQER-JMIUGGIZSA-N
XLogP2.50
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide
CID 6180699
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1219676
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
CID 4046505
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2,4,6-trimethylphenyl)methylideneamino]oxamide
CID 3634910
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
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 21382742
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide
CID 4107711
ethyl 6-methyl-2-[[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5225837
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891
N-(3-chlorophenyl)-N'-[(3-nitrophenyl)methylideneamino]oxamide
CID 606165
3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 4216074

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide (CID 6267918) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide is N#Cc1c(NC(=O)C(=O)N/N=C\c2cccc([N+](=O)[O-])c2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide?
The InChIKey is RKGYKCDSQMGQER-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H15N5O4S/c19-9-14-13-6-1-2-7-15(13)28-18(14)21-16(24)17(25)22-20-10-11-4-3-5-12(8-11)23(26)27/h3-5,8,10H,1-2,6-7H2,(H,21,24)(H,22,25)/b20-10-.
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide has a molecular weight of 397.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide is sourced from PubChem (CID 6267918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).