ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate

C28H24N6O4S2 — CID 87545076

IUPACethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(CSc3nc(N)c(C#N)c(-c4ccc(OCCO)cc4)c3C#N)cs2)cc1
InChIInChI=1S/C28H24N6O4S2/c1-2-37-27(36)18-3-7-19(8-4-18)32-28-33-20(16-40-28)15-39-26-23(14-30)24(22(13-29)25(31)34-26)17-5-9-21(10-6-17)38-12-11-35/h3-10,16,35H,2,11-12,15H2,1H3,(H2,31,34)(H,32,33)
InChIKeyXEYSOJWDLQTQRA-UHFFFAOYSA-N
MW572.67 g/mol
LogP5.11
Rot. Bonds11

About ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate

ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 87545076) has the molecular formula C28H24N6O4S2 and a molecular weight of 572.67 g/mol. Its IUPAC name is ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate
PubChem CID87545076
Molecular FormulaC28H24N6O4S2
Molecular Weight572.67 g/mol
Exact Mass572.13
IUPAC Nameethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(CSc3nc(N)c(C#N)c(-c4ccc(OCCO)cc4)c3C#N)cs2)cc1
InChIInChI=1S/C28H24N6O4S2/c1-2-37-27(36)18-3-7-19(8-4-18)32-28-33-20(16-40-28)15-39-26-23(14-30)24(22(13-29)25(31)34-26)17-5-9-21(10-6-17)38-12-11-35/h3-10,16,35H,2,11-12,15H2,1H3,(H2,31,34)(H,32,33)
InChIKeyXEYSOJWDLQTQRA-UHFFFAOYSA-N
XLogP5.11
TPSA167.17 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 89229641
2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 89229589
2-amino-6-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 143534778
2-amino-6-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 24830466
2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(3-hydroxypropoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 143196953
2-amino-6-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
CID 24771926
ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23775192
2-amino-6-[[2-(2,5-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;propan-1-ol
CID 143196948
6-amino-4-[4-(2-azidoethoxy)phenyl]-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
CID 59202001
6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile
CID 59278619
3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide
CID 66631266
2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
CID 24772851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate (CID 87545076) is ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(CSc3nc(N)c(C#N)c(-c4ccc(OCCO)cc4)c3C#N)cs2)cc1.
What is the InChIKey of ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is XEYSOJWDLQTQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O4S2/c1-2-37-27(36)18-3-7-19(8-4-18)32-28-33-20(16-40-28)15-39-26-23(14-30)24(22(13-29)25(31)34-26)17-5-9-21(10-6-17)38-12-11-35/h3-10,16,35H,2,11-12,15H2,1H3,(H2,31,34)(H,32,33).
What are the key properties of ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate?
ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 572.67 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 87545076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).