2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide

C23H24ClN5O2S — CID 173489786

IUPAC2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide
SMILESC/N=C(\C=CN)c1cc(C)nc2c(OCc3c(Cl)cncc3SCC(=O)NC)cccc12
InChIInChI=1S/C23H24ClN5O2S/c1-14-9-16(19(26-2)7-8-25)15-5-4-6-20(23(15)29-14)31-12-17-18(24)10-28-11-21(17)32-13-22(30)27-3/h4-11H,12-13,25H2,1-3H3,(H,27,30)/b8-7?,26-19+
InChIKeyUNXKOKOBTNHLQF-CIYYPPKTSA-N
MW470.00 g/mol
LogP3.90
Rot. Bonds8

About 2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide

2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide (PubChem CID 173489786) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is 2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide
PubChem CID173489786
Molecular FormulaC23H24ClN5O2S
Molecular Weight470.00 g/mol
Exact Mass469.13
IUPAC Name2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide
SMILESC/N=C(\C=CN)c1cc(C)nc2c(OCc3c(Cl)cncc3SCC(=O)NC)cccc12
InChIInChI=1S/C23H24ClN5O2S/c1-14-9-16(19(26-2)7-8-25)15-5-4-6-20(23(15)29-14)31-12-17-18(24)10-28-11-21(17)32-13-22(30)27-3/h4-11H,12-13,25H2,1-3H3,(H,27,30)/b8-7?,26-19+
InChIKeyUNXKOKOBTNHLQF-CIYYPPKTSA-N
XLogP3.90
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide (CID 173489786) is 2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide is C/N=C(\C=CN)c1cc(C)nc2c(OCc3c(Cl)cncc3SCC(=O)NC)cccc12.
What is the InChIKey of 2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide?
The InChIKey is UNXKOKOBTNHLQF-CIYYPPKTSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c1-14-9-16(19(26-2)7-8-25)15-5-4-6-20(23(15)29-14)31-12-17-18(24)10-28-11-21(17)32-13-22(30)27-3/h4-11H,12-13,25H2,1-3H3,(H,27,30)/b8-7?,26-19+.
What are the key properties of 2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide?
2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide has a molecular weight of 470.00 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 173489786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).