methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate

C17H13N7O2S — CID 169344128

IUPACmethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Sc2ccc(NC=C(C#N)c3nn[nH]n3)cc2)c1
InChIInChI=1S/C17H13N7O2S/c1-26-17(25)11-6-7-19-15(8-11)27-14-4-2-13(3-5-14)20-10-12(9-18)16-21-23-24-22-16/h2-8,10,20H,1H3,(H,21,22,23,24)
InChIKeyMJIYREVYCVZVIP-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.51
Rot. Bonds6

About methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate

methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate (PubChem CID 169344128) has the molecular formula C17H13N7O2S and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate
PubChem CID169344128
Molecular FormulaC17H13N7O2S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Namemethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Sc2ccc(NC=C(C#N)c3nn[nH]n3)cc2)c1
InChIInChI=1S/C17H13N7O2S/c1-26-17(25)11-6-7-19-15(8-11)27-14-4-2-13(3-5-14)20-10-12(9-18)16-21-23-24-22-16/h2-8,10,20H,1H3,(H,21,22,23,24)
InChIKeyMJIYREVYCVZVIP-UHFFFAOYSA-N
XLogP2.51
TPSA129.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate with MolForge

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Related Compounds

dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169345177
3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343810
methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate
CID 169343409
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate
CID 169345882
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate (CID 169344128) is methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate is COC(=O)c1ccnc(Sc2ccc(NC=C(C#N)c3nn[nH]n3)cc2)c1.
What is the InChIKey of methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate?
The InChIKey is MJIYREVYCVZVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O2S/c1-26-17(25)11-6-7-19-15(8-11)27-14-4-2-13(3-5-14)20-10-12(9-18)16-21-23-24-22-16/h2-8,10,20H,1H3,(H,21,22,23,24).
What are the key properties of methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate?
methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 169344128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).