ethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate

C23H28ClN3O4S2 — CID 140804715

IUPACethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Sc1c(Cl)ccc(N2CCOCC2)c1C=NS(=O)C(C)(C)C
InChIInChI=1S/C23H28ClN3O4S2/c1-5-31-22(28)16-7-6-10-25-21(16)32-20-17(15-26-33(29)23(2,3)4)19(9-8-18(20)24)27-11-13-30-14-12-27/h6-10,15H,5,11-14H2,1-4H3
InChIKeyWUJBDHJEYNKWQO-UHFFFAOYSA-N
MW510.08 g/mol
LogP4.78
Rot. Bonds7

About ethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate

ethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate (PubChem CID 140804715) has the molecular formula C23H28ClN3O4S2 and a molecular weight of 510.08 g/mol. Its IUPAC name is ethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate
PubChem CID140804715
Molecular FormulaC23H28ClN3O4S2
Molecular Weight510.08 g/mol
Exact Mass509.12
IUPAC Nameethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Sc1c(Cl)ccc(N2CCOCC2)c1C=NS(=O)C(C)(C)C
InChIInChI=1S/C23H28ClN3O4S2/c1-5-31-22(28)16-7-6-10-25-21(16)32-20-17(15-26-33(29)23(2,3)4)19(9-8-18(20)24)27-11-13-30-14-12-27/h6-10,15H,5,11-14H2,1-4H3
InChIKeyWUJBDHJEYNKWQO-UHFFFAOYSA-N
XLogP4.78
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.08
LogP ≤ 54.78
H-Bond Donors ≤ 50
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 ethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate (CID 140804715) is ethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1cccnc1Sc1c(Cl)ccc(N2CCOCC2)c1C=NS(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate?
The InChIKey is WUJBDHJEYNKWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4S2/c1-5-31-22(28)16-7-6-10-25-21(16)32-20-17(15-26-33(29)23(2,3)4)19(9-8-18(20)24)27-11-13-30-14-12-27/h6-10,15H,5,11-14H2,1-4H3.
What are the key properties of ethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate?
ethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate has a molecular weight of 510.08 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 140804715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).