(2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide

C37H38ClN5O2S — CID 144834911

IUPAC(2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
SMILESC#CCN(C(=O)/C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)=N/OCC)/C(=C/N(NC)c1cccnc1)C(C)Cl
InChIInChI=1S/C37H38ClN5O2S/c1-5-25-42(35(29(3)38)27-43(39-4)33-23-16-24-40-26-33)36(44)34(41-45-6-2)28-46-37(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32/h1,7-24,26-27,29,39H,6,25,28H2,2-4H3/b35-27+,41-34+
InChIKeyAOQNXFWEOCWSPU-IXYAFLIPSA-N
MW652.26 g/mol
LogP7.07
Rot. Bonds15

About (2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide

(2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide (PubChem CID 144834911) has the molecular formula C37H38ClN5O2S and a molecular weight of 652.26 g/mol. Its IUPAC name is (2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide.

Molecular Properties

Compound Name(2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
PubChem CID144834911
Molecular FormulaC37H38ClN5O2S
Molecular Weight652.26 g/mol
Exact Mass651.24
IUPAC Name(2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
SMILESC#CCN(C(=O)/C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)=N/OCC)/C(=C/N(NC)c1cccnc1)C(C)Cl
InChIInChI=1S/C37H38ClN5O2S/c1-5-25-42(35(29(3)38)27-43(39-4)33-23-16-24-40-26-33)36(44)34(41-45-6-2)28-46-37(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32/h1,7-24,26-27,29,39H,6,25,28H2,2-4H3/b35-27+,41-34+
InChIKeyAOQNXFWEOCWSPU-IXYAFLIPSA-N
XLogP7.07
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.26
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide?
The IUPAC name of (2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide (CID 144834911) is (2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide.
What is the SMILES notation for (2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide?
The canonical SMILES for (2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide is C#CCN(C(=O)/C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)=N/OCC)/C(=C/N(NC)c1cccnc1)C(C)Cl.
What is the InChIKey of (2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide?
The InChIKey is AOQNXFWEOCWSPU-IXYAFLIPSA-N. The full InChI is InChI=1S/C37H38ClN5O2S/c1-5-25-42(35(29(3)38)27-43(39-4)33-23-16-24-40-26-33)36(44)34(41-45-6-2)28-46-37(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32/h1,7-24,26-27,29,39H,6,25,28H2,2-4H3/b35-27+,41-34+.
What are the key properties of (2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide?
(2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide has a molecular weight of 652.26 g/mol, XLogP of 7.07, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[(E)-3-chloro-1-[methylamino(pyridin-3-yl)amino]but-1-en-2-yl]-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide is sourced from PubChem (CID 144834911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).