methanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate

C26H33FN2O6S — CID 144982388

IUPACmethanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate
SMILESCNc1ccc2cc(-c3c(F)c([N+](=O)[O-])cc(C(C)(C)C(=O)OC)c3OC)ccc2c1.COC.CS
InChIInChI=1S/C23H23FN2O5.C2H6O.CH4S/c1-23(2,22(27)31-5)17-12-18(26(28)29)20(24)19(21(17)30-4)15-7-6-14-11-16(25-3)9-8-13(14)10-15;1-3-2;1-2/h6-12,25H,1-5H3;1-2H3;2H,1H3
InChIKeyMFYVPCNIJLFWMA-UHFFFAOYSA-N
MW520.62 g/mol
LogP5.86
Rot. Bonds6

About methanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate

methanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate (PubChem CID 144982388) has the molecular formula C26H33FN2O6S and a molecular weight of 520.62 g/mol. Its IUPAC name is methanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate
PubChem CID144982388
Molecular FormulaC26H33FN2O6S
Molecular Weight520.62 g/mol
Exact Mass520.20
IUPAC Namemethanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate
SMILESCNc1ccc2cc(-c3c(F)c([N+](=O)[O-])cc(C(C)(C)C(=O)OC)c3OC)ccc2c1.COC.CS
InChIInChI=1S/C23H23FN2O5.C2H6O.CH4S/c1-23(2,22(27)31-5)17-12-18(26(28)29)20(24)19(21(17)30-4)15-7-6-14-11-16(25-3)9-8-13(14)10-15;1-3-2;1-2/h6-12,25H,1-5H3;1-2H3;2H,1H3
InChIKeyMFYVPCNIJLFWMA-UHFFFAOYSA-N
XLogP5.86
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate
CID 144982457
Methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate
CID 144982389
Methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate
CID 144982517
(Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate
CID 144982516

Frequently Asked Questions

What is the IUPAC name of methanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate?
The IUPAC name of methanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate (CID 144982388) is methanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate.
What is the SMILES notation for methanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate?
The canonical SMILES for methanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate is CNc1ccc2cc(-c3c(F)c([N+](=O)[O-])cc(C(C)(C)C(=O)OC)c3OC)ccc2c1.COC.CS.
What is the InChIKey of methanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate?
The InChIKey is MFYVPCNIJLFWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5.C2H6O.CH4S/c1-23(2,22(27)31-5)17-12-18(26(28)29)20(24)19(21(17)30-4)15-7-6-14-11-16(25-3)9-8-13(14)10-15;1-3-2;1-2/h6-12,25H,1-5H3;1-2H3;2H,1H3.
What are the key properties of methanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate?
methanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate has a molecular weight of 520.62 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate is sourced from PubChem (CID 144982388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).