methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate

C20H21N3O5S — CID 142937409

IUPACmethyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate
SMILESC=CS/C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)OC)cn2)cc(OC(C)C)c1
InChIInChI=1S/C20H21N3O5S/c1-5-29-20(21)23-18(24)14-8-15(27-12(2)3)10-16(9-14)28-17-7-6-13(11-22-17)19(25)26-4/h5-12H,1H2,2-4H3,(H2,21,23,24)
InChIKeyDXKMQCWVXCACTD-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.78
Rot. Bonds7

About methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate

methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate (PubChem CID 142937409) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate
PubChem CID142937409
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Namemethyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate
SMILESC=CS/C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)OC)cn2)cc(OC(C)C)c1
InChIInChI=1S/C20H21N3O5S/c1-5-29-20(21)23-18(24)14-8-15(27-12(2)3)10-16(9-14)28-17-7-6-13(11-22-17)19(25)26-4/h5-12H,1H2,2-4H3,(H2,21,23,24)
InChIKeyDXKMQCWVXCACTD-UHFFFAOYSA-N
XLogP3.78
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate with MolForge

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Related Compounds

ethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate
CID 142937402
methyl 3-propan-2-yloxy-5-pyrazin-2-yloxybenzoate
CID 174658036
methyl 6-(4-methylphenoxy)pyridine-3-carboxylate
CID 123190451
methyl 3-propan-2-yloxy-5-pyridin-3-yloxybenzoate
CID 174658028
methyl 3-[(2-amino-1,3-thiazol-5-yl)oxy]-5-propan-2-yloxybenzoate
CID 88861682
methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate
CID 58528840
methyl 6-[4-(2-amino-2-methylpropyl)phenoxy]pyridine-3-carboxylate
CID 70243352
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
[(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate
CID 142937408
6-(3,5-dimethoxyphenoxy)pyridine-3-carboxylic acid
CID 43589848
methyl 4-[[5-(hydroxymethyl)-2-pyridinyl]oxy]benzoate
CID 138986702
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylcarbamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzamide
CID 143092235

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate (CID 142937409) is methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate is C=CS/C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)OC)cn2)cc(OC(C)C)c1.
What is the InChIKey of methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate?
The InChIKey is DXKMQCWVXCACTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-5-29-20(21)23-18(24)14-8-15(27-12(2)3)10-16(9-14)28-17-7-6-13(11-22-17)19(25)26-4/h5-12H,1H2,2-4H3,(H2,21,23,24).
What are the key properties of methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate?
methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 142937409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).