ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate

C24H24N4O3S2 — CID 16556726

IUPACethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2csc(N(C(C)=O)c3ccc(CC)cc3)n2)nc1C
InChIInChI=1S/C24H24N4O3S2/c1-5-17-7-9-20(10-8-17)28(16(4)29)24-27-19(14-33-24)13-32-22-18(12-25)11-21(15(3)26-22)23(30)31-6-2/h7-11,14H,5-6,13H2,1-4H3
InChIKeyNIIQCBXVOLUXSL-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.43
Rot. Bonds8

About ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 16556726) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID16556726
Molecular FormulaC24H24N4O3S2
Molecular Weight480.62 g/mol
Exact Mass480.13
IUPAC Nameethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2csc(N(C(C)=O)c3ccc(CC)cc3)n2)nc1C
InChIInChI=1S/C24H24N4O3S2/c1-5-17-7-9-20(10-8-17)28(16(4)29)24-27-19(14-33-24)13-32-22-18(12-25)11-21(15(3)26-22)23(30)31-6-2/h7-11,14H,5-6,13H2,1-4H3
InChIKeyNIIQCBXVOLUXSL-UHFFFAOYSA-N
XLogP5.43
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate (CID 16556726) is ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCc2csc(N(C(C)=O)c3ccc(CC)cc3)n2)nc1C.
What is the InChIKey of ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is NIIQCBXVOLUXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-5-17-7-9-20(10-8-17)28(16(4)29)24-27-19(14-33-24)13-32-22-18(12-25)11-21(15(3)26-22)23(30)31-6-2/h7-11,14H,5-6,13H2,1-4H3.
What are the key properties of ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 480.62 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 16556726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).