ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate

C22H30N4O5S — CID 159006993

IUPACethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)CCSc1nnnn1-c1ccccc1.COC(=O)/C=C(\C)CCO
InChIInChI=1S/C15H18N4O2S.C7H12O3/c1-3-21-14(20)11-12(2)9-10-22-15-16-17-18-19(15)13-7-5-4-6-8-13;1-6(3-4-8)5-7(9)10-2/h4-8,11H,3,9-10H2,1-2H3;5,8H,3-4H2,1-2H3/b12-11+;6-5+
InChIKeyJSAUODRDRFXTQK-YASANWAOSA-N
MW462.57 g/mol
LogP3.14
Rot. Bonds10

About ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate

ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate (PubChem CID 159006993) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate
PubChem CID159006993
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Nameethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)CCSc1nnnn1-c1ccccc1.COC(=O)/C=C(\C)CCO
InChIInChI=1S/C15H18N4O2S.C7H12O3/c1-3-21-14(20)11-12(2)9-10-22-15-16-17-18-19(15)13-7-5-4-6-8-13;1-6(3-4-8)5-7(9)10-2/h4-8,11H,3,9-10H2,1-2H3;5,8H,3-4H2,1-2H3/b12-11+;6-5+
InChIKeyJSAUODRDRFXTQK-YASANWAOSA-N
XLogP3.14
TPSA116.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035562
tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
CID 115580444
methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035385
ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7503851
methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate
CID 71762755
2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 63098592
1-(2-hydroxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 18731404
3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42067106
2-[2-(1-phenyltetrazol-5-yl)sulfanylethoxy]ethanol
CID 60550847
ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 79357235
1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 18731400

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate?
The IUPAC name of ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate (CID 159006993) is ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate is CCOC(=O)/C=C(\C)CCSc1nnnn1-c1ccccc1.COC(=O)/C=C(\C)CCO.
What is the InChIKey of ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate?
The InChIKey is JSAUODRDRFXTQK-YASANWAOSA-N. The full InChI is InChI=1S/C15H18N4O2S.C7H12O3/c1-3-21-14(20)11-12(2)9-10-22-15-16-17-18-19(15)13-7-5-4-6-8-13;1-6(3-4-8)5-7(9)10-2/h4-8,11H,3,9-10H2,1-2H3;5,8H,3-4H2,1-2H3/b12-11+;6-5+.
What are the key properties of ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate?
ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate has a molecular weight of 462.57 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate is sourced from PubChem (CID 159006993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).