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

C18H15BrN4O2S — CID 4585696

IUPACN'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
SMILESN#Cc1c(NC(=O)C(=O)NN=Cc2ccccc2Br)sc2c1CCCC2
InChIInChI=1S/C18H15BrN4O2S/c19-14-7-3-1-5-11(14)10-21-23-17(25)16(24)22-18-13(9-20)12-6-2-4-8-15(12)26-18/h1,3,5,7,10H,2,4,6,8H2,(H,22,24)(H,23,25)
InChIKeyAUXPJDYVUQDTMW-UHFFFAOYSA-N
MW431.32 g/mol
LogP3.35
Rot. Bonds3

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

N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide (PubChem CID 4585696) has the molecular formula C18H15BrN4O2S and a molecular weight of 431.32 g/mol. Its IUPAC name is N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide.

Molecular Properties

Compound NameN'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
PubChem CID4585696
Molecular FormulaC18H15BrN4O2S
Molecular Weight431.32 g/mol
Exact Mass430.01
IUPAC NameN'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
SMILESN#Cc1c(NC(=O)C(=O)NN=Cc2ccccc2Br)sc2c1CCCC2
InChIInChI=1S/C18H15BrN4O2S/c19-14-7-3-1-5-11(14)10-21-23-17(25)16(24)22-18-13(9-20)12-6-2-4-8-15(12)26-18/h1,3,5,7,10H,2,4,6,8H2,(H,22,24)(H,23,25)
InChIKeyAUXPJDYVUQDTMW-UHFFFAOYSA-N
XLogP3.35
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.35
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'-[(2-ethoxyphenyl)methylideneamino]oxamide
CID 4107711
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 136690324
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
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2,4,6-trimethylphenyl)methylideneamino]oxamide
CID 3634910
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'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
CID 6267918
methyl 2-[[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135554191
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
(Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate
CID 2139766
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
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174

Frequently Asked Questions

What is the IUPAC name of N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide?
The IUPAC name of N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide (CID 4585696) is N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide.
What is the SMILES notation for N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide?
The canonical SMILES for N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide is N#Cc1c(NC(=O)C(=O)NN=Cc2ccccc2Br)sc2c1CCCC2.
What is the InChIKey of N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide?
The InChIKey is AUXPJDYVUQDTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2S/c19-14-7-3-1-5-11(14)10-21-23-17(25)16(24)22-18-13(9-20)12-6-2-4-8-15(12)26-18/h1,3,5,7,10H,2,4,6,8H2,(H,22,24)(H,23,25).
What are the key properties of N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide?
N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide has a molecular weight of 431.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide is sourced from PubChem (CID 4585696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).