methyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol

C19H23NO2S — CID 176957637

IUPACmethyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol
SMILESCC/C=C(\C)S.[H]/N=C(\C)c1cccc2cc(C(=O)OC)ccc12
InChIInChI=1S/C14H13NO2.C5H10S/c1-9(15)12-5-3-4-10-8-11(14(16)17-2)6-7-13(10)12;1-3-4-5(2)6/h3-8,15H,1-2H3;4,6H,3H2,1-2H3/b15-9+;5-4+
InChIKeyCJRUKMOTHLMVGH-ZMGMGYHYSA-N
MW329.47 g/mol
LogP5.24
Rot. Bonds3

About methyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol

methyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol (PubChem CID 176957637) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is methyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol.

Molecular Properties

Compound Namemethyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol
PubChem CID176957637
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Namemethyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol
SMILESCC/C=C(\C)S.[H]/N=C(\C)c1cccc2cc(C(=O)OC)ccc12
InChIInChI=1S/C14H13NO2.C5H10S/c1-9(15)12-5-3-4-10-8-11(14(16)17-2)6-7-13(10)12;1-3-4-5(2)6/h3-8,15H,1-2H3;4,6H,3H2,1-2H3/b15-9+;5-4+
InChIKeyCJRUKMOTHLMVGH-ZMGMGYHYSA-N
XLogP5.24
TPSA50.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-1-aminobut-1-ene-1-thiol;methyl 5-ethanimidoylnaphthalene-2-carboxylate
CID 176957825
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190
methyl 5-(propan-2-ylcarbamoyl)naphthalene-2-carboxylate
CID 163232995
methyl 6-carbamoylnaphthalene-1-carboxylate
CID 162353459
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 6-formamidonaphthalene-1-carboxylate
CID 168651733
methyl 6-sulfanyloxynaphthalene-1-carboxylate
CID 143499050
3-methoxycarbonyl-5-(naphthalene-1-carbonyl)benzoic acid
CID 174782525
[6-methoxy-5-[2-methoxy-6-(naphthalene-1-carbonyl)naphthalen-1-yl]naphthalen-2-yl]-naphthalen-1-ylmethanone
CID 101460356
methyl 8-chloronaphthalene-2-carboxylate
CID 90487849
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol?
The IUPAC name of methyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol (CID 176957637) is methyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol.
What is the SMILES notation for methyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol?
The canonical SMILES for methyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol is CC/C=C(\C)S.[H]/N=C(\C)c1cccc2cc(C(=O)OC)ccc12.
What is the InChIKey of methyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol?
The InChIKey is CJRUKMOTHLMVGH-ZMGMGYHYSA-N. The full InChI is InChI=1S/C14H13NO2.C5H10S/c1-9(15)12-5-3-4-10-8-11(14(16)17-2)6-7-13(10)12;1-3-4-5(2)6/h3-8,15H,1-2H3;4,6H,3H2,1-2H3/b15-9+;5-4+.
What are the key properties of methyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol?
methyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol has a molecular weight of 329.47 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethanimidoylnaphthalene-2-carboxylate;(E)-pent-2-ene-2-thiol is sourced from PubChem (CID 176957637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).