[2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate

C14H12N6O3S — CID 170921680

IUPAC[2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cc(C/N=N/c2nn[nH]n2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C14H12N6O3S/c1-22-11-7-9(8-15-16-14-17-19-20-18-14)4-5-10(11)23-13(21)12-3-2-6-24-12/h2-7H,8H2,1H3,(H,17,18,19,20)/b16-15+
InChIKeySUTATWQNRUIQFI-FOCLMDBBSA-N
MW344.36 g/mol
LogP2.77
Rot. Bonds6

About [2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate

[2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate (PubChem CID 170921680) has the molecular formula C14H12N6O3S and a molecular weight of 344.36 g/mol. Its IUPAC name is [2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate
PubChem CID170921680
Molecular FormulaC14H12N6O3S
Molecular Weight344.36 g/mol
Exact Mass344.07
IUPAC Name[2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cc(C/N=N/c2nn[nH]n2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C14H12N6O3S/c1-22-11-7-9(8-15-16-14-17-19-20-18-14)4-5-10(11)23-13(21)12-3-2-6-24-12/h2-7H,8H2,1H3,(H,17,18,19,20)/b16-15+
InChIKeySUTATWQNRUIQFI-FOCLMDBBSA-N
XLogP2.77
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858
diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34257471
[4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883097
N-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]thiophene-2-carboxamide
CID 3156849
[4-[[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4071747
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 41145124
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086
[4-[(Z)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 29226515
[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4624743
(5-ethyl-2-methoxyphenyl)-thiophen-2-ylmethanone
CID 58753986
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199439

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate (CID 170921680) is [2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate is COc1cc(C/N=N/c2nn[nH]n2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is SUTATWQNRUIQFI-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H12N6O3S/c1-22-11-7-9(8-15-16-14-17-19-20-18-14)4-5-10(11)23-13(21)12-3-2-6-24-12/h2-7H,8H2,1H3,(H,17,18,19,20)/b16-15+.
What are the key properties of [2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate?
[2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 344.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(2H-tetrazol-5-yldiazenyl)methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 170921680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).