methyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate

C18H18N4O2S — CID 133301712

IUPACmethyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cccc(Nc2ccc3nccnc3n2)c1
InChIInChI=1S/C18H18N4O2S/c1-24-17(23)7-10-25-12-13-3-2-4-14(11-13)21-16-6-5-15-18(22-16)20-9-8-19-15/h2-6,8-9,11H,7,10,12H2,1H3,(H,20,21,22)
InChIKeyIFLKZTHYJCRXEB-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.56
Rot. Bonds7

About methyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate

methyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate (PubChem CID 133301712) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is methyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate
PubChem CID133301712
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Namemethyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cccc(Nc2ccc3nccnc3n2)c1
InChIInChI=1S/C18H18N4O2S/c1-24-17(23)7-10-25-12-13-3-2-4-14(11-13)21-16-6-5-15-18(22-16)20-9-8-19-15/h2-6,8-9,11H,7,10,12H2,1H3,(H,20,21,22)
InChIKeyIFLKZTHYJCRXEB-UHFFFAOYSA-N
XLogP3.56
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(2-hydrazinyl-4-pyridinyl)methylsulfanyl]propanoate
CID 62464712
methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate
CID 119775577
methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120989091
methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate
CID 120631083
2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid
CID 122079452
methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate
CID 119775589
methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 119775578
2-[3-[[3-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]acetic acid
CID 25152091
methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120931275
methyl 3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 17380371
N-butan-2-yl-4-(pyrido[2,3-b]pyrazin-6-ylamino)benzamide
CID 133309570
methyl 2-[3-[(6-cyano-2-pyridinyl)amino]phenyl]acetate
CID 133416630

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate (CID 133301712) is methyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate is COC(=O)CCSCc1cccc(Nc2ccc3nccnc3n2)c1.
What is the InChIKey of methyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate?
The InChIKey is IFLKZTHYJCRXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-24-17(23)7-10-25-12-13-3-2-4-14(11-13)21-16-6-5-15-18(22-16)20-9-8-19-15/h2-6,8-9,11H,7,10,12H2,1H3,(H,20,21,22).
What are the key properties of methyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate?
methyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate has a molecular weight of 354.44 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(pyrido[2,3-b]pyrazin-6-ylamino)phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 133301712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).