methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate

C14H13N3O4S — CID 143409889

IUPACmethyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(CSc2cnccc2N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4S/c1-21-14(18)10-4-9(5-11(6-10)17(19)20)8-22-13-7-16-3-2-12(13)15/h2-7H,8H2,1H3,(H2,15,16)
InChIKeyQZMJHTPSLKHMTI-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.65
Rot. Bonds5

About methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate

methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate (PubChem CID 143409889) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate
PubChem CID143409889
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Namemethyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(CSc2cnccc2N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4S/c1-21-14(18)10-4-9(5-11(6-10)17(19)20)8-22-13-7-16-3-2-12(13)15/h2-7H,8H2,1H3,(H2,15,16)
InChIKeyQZMJHTPSLKHMTI-UHFFFAOYSA-N
XLogP2.65
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate
CID 115512519
4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43299910
methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate
CID 170609279
methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate
CID 113326121
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170828978
4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 81152423
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
CID 171865014
methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18285725
3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020853
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate (CID 143409889) is methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate is COC(=O)c1cc(CSc2cnccc2N)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate?
The InChIKey is QZMJHTPSLKHMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-21-14(18)10-4-9(5-11(6-10)17(19)20)8-22-13-7-16-3-2-12(13)15/h2-7H,8H2,1H3,(H2,15,16).
What are the key properties of methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate?
methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate has a molecular weight of 319.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate is sourced from PubChem (CID 143409889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).