methyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate

C17H19NO3S — CID 57248264

IUPACmethyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate
SMILESCONC(=CSc1ccc2ccccc2c1)CCC(=O)OC
InChIInChI=1S/C17H19NO3S/c1-20-17(19)10-8-15(18-21-2)12-22-16-9-7-13-5-3-4-6-14(13)11-16/h3-7,9,11-12,18H,8,10H2,1-2H3
InChIKeyZDOWWWNQQGFGKM-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.88
Rot. Bonds7

About methyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate

methyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate (PubChem CID 57248264) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate.

Molecular Properties

Compound Namemethyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate
PubChem CID57248264
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namemethyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate
SMILESCONC(=CSc1ccc2ccccc2c1)CCC(=O)OC
InChIInChI=1S/C17H19NO3S/c1-20-17(19)10-8-15(18-21-2)12-22-16-9-7-13-5-3-4-6-14(13)11-16/h3-7,9,11-12,18H,8,10H2,1-2H3
InChIKeyZDOWWWNQQGFGKM-UHFFFAOYSA-N
XLogP3.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate?
The IUPAC name of methyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate (CID 57248264) is methyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate.
What is the SMILES notation for methyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate?
The canonical SMILES for methyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate is CONC(=CSc1ccc2ccccc2c1)CCC(=O)OC.
What is the InChIKey of methyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate?
The InChIKey is ZDOWWWNQQGFGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-20-17(19)10-8-15(18-21-2)12-22-16-9-7-13-5-3-4-6-14(13)11-16/h3-7,9,11-12,18H,8,10H2,1-2H3.
What are the key properties of methyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate?
methyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate has a molecular weight of 317.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate is sourced from PubChem (CID 57248264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).