N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline

C15H16ClFN2OS — CID 156832927

IUPACN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline
SMILESCCc1c(F)ccc(NSc2cc(Cl)cnc2OC)c1C
InChIInChI=1S/C15H16ClFN2OS/c1-4-11-9(2)13(6-5-12(11)17)19-21-14-7-10(16)8-18-15(14)20-3/h5-8,19H,4H2,1-3H3
InChIKeyNTUBEOHKGRRNSH-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.87
Rot. Bonds5

About N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline

N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline (PubChem CID 156832927) has the molecular formula C15H16ClFN2OS and a molecular weight of 326.82 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline
PubChem CID156832927
Molecular FormulaC15H16ClFN2OS
Molecular Weight326.82 g/mol
Exact Mass326.07
IUPAC NameN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline
SMILESCCc1c(F)ccc(NSc2cc(Cl)cnc2OC)c1C
InChIInChI=1S/C15H16ClFN2OS/c1-4-11-9(2)13(6-5-12(11)17)19-21-14-7-10(16)8-18-15(14)20-3/h5-8,19H,4H2,1-3H3
InChIKeyNTUBEOHKGRRNSH-UHFFFAOYSA-N
XLogP4.87
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline?
The IUPAC name of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline (CID 156832927) is N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline.
What is the SMILES notation for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline?
The canonical SMILES for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline is CCc1c(F)ccc(NSc2cc(Cl)cnc2OC)c1C.
What is the InChIKey of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline?
The InChIKey is NTUBEOHKGRRNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2OS/c1-4-11-9(2)13(6-5-12(11)17)19-21-14-7-10(16)8-18-15(14)20-3/h5-8,19H,4H2,1-3H3.
What are the key properties of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline?
N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline has a molecular weight of 326.82 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-ethyl-4-fluoro-2-methylaniline is sourced from PubChem (CID 156832927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).