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

C18H15FN4O2S — CID 6180699

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide
SMILESN#Cc1c(NC(=O)C(=O)N/N=C\c2cccc(F)c2)sc2c1CCCC2
InChIInChI=1S/C18H15FN4O2S/c19-12-5-3-4-11(8-12)10-21-23-17(25)16(24)22-18-14(9-20)13-6-1-2-7-15(13)26-18/h3-5,8,10H,1-2,6-7H2,(H,22,24)(H,23,25)/b21-10-
InChIKeyVENZIKGCJPQFDX-FBHDLOMBSA-N
MW370.41 g/mol
LogP2.73
Rot. Bonds3

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide (PubChem CID 6180699) has the molecular formula C18H15FN4O2S and a molecular weight of 370.41 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide
PubChem CID6180699
Molecular FormulaC18H15FN4O2S
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide
SMILESN#Cc1c(NC(=O)C(=O)N/N=C\c2cccc(F)c2)sc2c1CCCC2
InChIInChI=1S/C18H15FN4O2S/c19-12-5-3-4-11(8-12)10-21-23-17(25)16(24)22-18-14(9-20)13-6-1-2-7-15(13)26-18/h3-5,8,10H,1-2,6-7H2,(H,22,24)(H,23,25)/b21-10-
InChIKeyVENZIKGCJPQFDX-FBHDLOMBSA-N
XLogP2.73
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
CID 6267918
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
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide
CID 4107711
1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea
CID 166631405
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide
CID 4134329
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane
CID 159224001
[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909089

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide (CID 6180699) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide is N#Cc1c(NC(=O)C(=O)N/N=C\c2cccc(F)c2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide?
The InChIKey is VENZIKGCJPQFDX-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H15FN4O2S/c19-12-5-3-4-11(8-12)10-21-23-17(25)16(24)22-18-14(9-20)13-6-1-2-7-15(13)26-18/h3-5,8,10H,1-2,6-7H2,(H,22,24)(H,23,25)/b21-10-.
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide has a molecular weight of 370.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-fluorophenyl)methylideneamino]oxamide is sourced from PubChem (CID 6180699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).