methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate

C13H10Cl2N2O2S — CID 87626128

IUPACmethyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate
SMILESCOC(=O)Sc1cccc(Nc2cc(Cl)nc(Cl)c2)c1
InChIInChI=1S/C13H10Cl2N2O2S/c1-19-13(18)20-10-4-2-3-8(5-10)16-9-6-11(14)17-12(15)7-9/h2-7H,1H3,(H,16,17)
InChIKeySENRJGNJKBPTAG-UHFFFAOYSA-N
MW329.21 g/mol
LogP4.99
Rot. Bonds3

About methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate

methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate (PubChem CID 87626128) has the molecular formula C13H10Cl2N2O2S and a molecular weight of 329.21 g/mol. Its IUPAC name is methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate.

Molecular Properties

Compound Namemethyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate
PubChem CID87626128
Molecular FormulaC13H10Cl2N2O2S
Molecular Weight329.21 g/mol
Exact Mass327.98
IUPAC Namemethyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate
SMILESCOC(=O)Sc1cccc(Nc2cc(Cl)nc(Cl)c2)c1
InChIInChI=1S/C13H10Cl2N2O2S/c1-19-13(18)20-10-4-2-3-8(5-10)16-9-6-11(14)17-12(15)7-9/h2-7H,1H3,(H,16,17)
InChIKeySENRJGNJKBPTAG-UHFFFAOYSA-N
XLogP4.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (3-aminophenyl)sulfanylformate
CID 150310713
methyl phenylsulfanylformate
CID 10241190
methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate
CID 58317663
[3-[(2-chloro-6-methyl-4-pyridinyl)amino]phenoxy]methanol
CID 143206325
6-chloro-2-methylsulfanyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80544469
methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate
CID 163243688
2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80948595
2-methoxyethyl N-(3-methylsulfanylphenyl)carbamate
CID 146357329
methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate
CID 88940219
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 121137400
1-(3,5-dichlorophenyl)-3-(3-methylsulfanylphenyl)urea
CID 127577317
1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone
CID 71671574

Frequently Asked Questions

What is the IUPAC name of methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate?
The IUPAC name of methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate (CID 87626128) is methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate.
What is the SMILES notation for methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate?
The canonical SMILES for methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate is COC(=O)Sc1cccc(Nc2cc(Cl)nc(Cl)c2)c1.
What is the InChIKey of methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate?
The InChIKey is SENRJGNJKBPTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2S/c1-19-13(18)20-10-4-2-3-8(5-10)16-9-6-11(14)17-12(15)7-9/h2-7H,1H3,(H,16,17).
What are the key properties of methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate?
methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate has a molecular weight of 329.21 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate is sourced from PubChem (CID 87626128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).