[2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate

C18H13Cl2N3O2S — CID 175543505

IUPAC[2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate
SMILESNCc1cc(-c2ccnc(Cl)c2)cc(Cl)c1Sc1ncccc1OC=O
InChIInChI=1S/C18H13Cl2N3O2S/c19-14-7-12(11-3-5-22-16(20)8-11)6-13(9-21)17(14)26-18-15(25-10-24)2-1-4-23-18/h1-8,10H,9,21H2
InChIKeySAOBJTBPDPDCGG-UHFFFAOYSA-N
MW406.29 g/mol
LogP4.60
Rot. Bonds6

About [2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate

[2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate (PubChem CID 175543505) has the molecular formula C18H13Cl2N3O2S and a molecular weight of 406.29 g/mol. Its IUPAC name is [2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate.

Molecular Properties

Compound Name[2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate
PubChem CID175543505
Molecular FormulaC18H13Cl2N3O2S
Molecular Weight406.29 g/mol
Exact Mass405.01
IUPAC Name[2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate
SMILESNCc1cc(-c2ccnc(Cl)c2)cc(Cl)c1Sc1ncccc1OC=O
InChIInChI=1S/C18H13Cl2N3O2S/c19-14-7-12(11-3-5-22-16(20)8-11)6-13(9-21)17(14)26-18-15(25-10-24)2-1-4-23-18/h1-8,10H,9,21H2
InChIKeySAOBJTBPDPDCGG-UHFFFAOYSA-N
XLogP4.60
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate?
The IUPAC name of [2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate (CID 175543505) is [2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate.
What is the SMILES notation for [2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate?
The canonical SMILES for [2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate is NCc1cc(-c2ccnc(Cl)c2)cc(Cl)c1Sc1ncccc1OC=O.
What is the InChIKey of [2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate?
The InChIKey is SAOBJTBPDPDCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2S/c19-14-7-12(11-3-5-22-16(20)8-11)6-13(9-21)17(14)26-18-15(25-10-24)2-1-4-23-18/h1-8,10H,9,21H2.
What are the key properties of [2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate?
[2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate has a molecular weight of 406.29 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate is sourced from PubChem (CID 175543505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).