ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate

C24H26N4O5S — CID 55478179

IUPACethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C24H26N4O5S/c1-4-6-9-12-28(24-26-15(3)21(34-24)23(31)32-5-2)18(29)13-27-14-25-19-16-10-7-8-11-17(16)33-20(19)22(27)30/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3
InChIKeyZRRACHRINROIHM-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.31
Rot. Bonds9

About ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate (PubChem CID 55478179) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
PubChem CID55478179
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Nameethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C24H26N4O5S/c1-4-6-9-12-28(24-26-15(3)21(34-24)23(31)32-5-2)18(29)13-27-14-25-19-16-10-7-8-11-17(16)33-20(19)22(27)30/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3
InChIKeyZRRACHRINROIHM-UHFFFAOYSA-N
XLogP4.31
TPSA107.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 24582478
ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate
CID 31806044
ethyl 2-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-3-carboxylate
CID 49151850
N-(2-amino-2-ethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119642367
ethyl 2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55579907
ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60553070
(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55382859
ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478685
(2-ethyl-1,3-thiazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 24648893
methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
CID 55513165
methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate
CID 71920876
N-[2-(ethylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119507744

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate (CID 55478179) is ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is ZRRACHRINROIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-4-6-9-12-28(24-26-15(3)21(34-24)23(31)32-5-2)18(29)13-27-14-25-19-16-10-7-8-11-17(16)33-20(19)22(27)30/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55478179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).