propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate

C27H39N5O6S2 — CID 135769857

IUPACpropan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate
SMILESCCOc1ccc(S(=O)(=O)NC(CCSC)C(=O)OC(C)C)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C27H39N5O6S2/c1-8-18(9-2)25-28-17(6)23-26(33)29-24(30-32(23)25)20-15-19(11-12-22(20)37-10-3)40(35,36)31-21(13-14-39-7)27(34)38-16(4)5/h11-12,15-16,18,21,31H,8-10,13-14H2,1-7H3,(H,29,30,33)
InChIKeyAXLQNJBKNZBPLZ-UHFFFAOYSA-N
MW593.77 g/mol
LogP4.05
Rot. Bonds14

About propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate

propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 135769857) has the molecular formula C27H39N5O6S2 and a molecular weight of 593.77 g/mol. Its IUPAC name is propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID135769857
Molecular FormulaC27H39N5O6S2
Molecular Weight593.77 g/mol
Exact Mass593.23
IUPAC Namepropan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate
SMILESCCOc1ccc(S(=O)(=O)NC(CCSC)C(=O)OC(C)C)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C27H39N5O6S2/c1-8-18(9-2)25-28-17(6)23-26(33)29-24(30-32(23)25)20-15-19(11-12-22(20)37-10-3)40(35,36)31-21(13-14-39-7)27(34)38-16(4)5/h11-12,15-16,18,21,31H,8-10,13-14H2,1-7H3,(H,29,30,33)
InChIKeyAXLQNJBKNZBPLZ-UHFFFAOYSA-N
XLogP4.05
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.77
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

N-(1,1-dihydroxyethyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 139916571
4-ethoxy-N-(4-ethylsulfonyl-1-hydroxybutan-2-yl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769679
4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid
CID 136659976
ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate
CID 135769848
4-ethoxy-N,N-bis(2-hydroxyethyl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769686
N-[2-(dimethylamino)ethyl]-4-ethoxy-N-methyl-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769894
4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135738380
2-[2-ethoxy-5-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135552965
4-ethoxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769672
2-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769472
4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(4-methylphenyl)ethyl]benzenesulfonamide
CID 135769648
2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769490

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate (CID 135769857) is propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate is CCOc1ccc(S(=O)(=O)NC(CCSC)C(=O)OC(C)C)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1.
What is the InChIKey of propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is AXLQNJBKNZBPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O6S2/c1-8-18(9-2)25-28-17(6)23-26(33)29-24(30-32(23)25)20-15-19(11-12-22(20)37-10-3)40(35,36)31-21(13-14-39-7)27(34)38-16(4)5/h11-12,15-16,18,21,31H,8-10,13-14H2,1-7H3,(H,29,30,33).
What are the key properties of propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate?
propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 593.77 g/mol, XLogP of 4.05, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 135769857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).