methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate

C13H10BrClN2O2S — CID 107198752

IUPACmethyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Sc1ncccc1Br
InChIInChI=1S/C13H10BrClN2O2S/c1-19-13(18)8-5-7(16)6-10(15)11(8)20-12-9(14)3-2-4-17-12/h2-6H,16H2,1H3
InChIKeyMTKWPSXKXIIZTG-UHFFFAOYSA-N
MW373.66 g/mol
LogP4.02
Rot. Bonds3

About methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate

methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate (PubChem CID 107198752) has the molecular formula C13H10BrClN2O2S and a molecular weight of 373.66 g/mol. Its IUPAC name is methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
PubChem CID107198752
Molecular FormulaC13H10BrClN2O2S
Molecular Weight373.66 g/mol
Exact Mass371.93
IUPAC Namemethyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Sc1ncccc1Br
InChIInChI=1S/C13H10BrClN2O2S/c1-19-13(18)8-5-7(16)6-10(15)11(8)20-12-9(14)3-2-4-17-12/h2-6H,16H2,1H3
InChIKeyMTKWPSXKXIIZTG-UHFFFAOYSA-N
XLogP4.02
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.66
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate
CID 107198403
ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate
CID 115935990
ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
CID 107198798
ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198756
ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate
CID 107198413
ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
CID 107198511
methyl 5-amino-3-chloro-2-pyridin-3-yloxybenzoate
CID 107197176
methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate
CID 66449217
methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate
CID 107194044
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 2-(2-hydroxyethylsulfanyl)pyridine-3-carboxylate
CID 60722786
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112696

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate?
The IUPAC name of methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate (CID 107198752) is methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate.
What is the SMILES notation for methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate?
The canonical SMILES for methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate is COC(=O)c1cc(N)cc(Cl)c1Sc1ncccc1Br.
What is the InChIKey of methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate?
The InChIKey is MTKWPSXKXIIZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2S/c1-19-13(18)8-5-7(16)6-10(15)11(8)20-12-9(14)3-2-4-17-12/h2-6H,16H2,1H3.
What are the key properties of methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate?
methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate has a molecular weight of 373.66 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate is sourced from PubChem (CID 107198752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).