ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate

C22H22N4O3S — CID 156817291

IUPACethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/C22H22N4O3S/c1-3-29-19(27)13-30-17-10-8-16(9-11-17)25-22(28)20-21(23)24-12-18(26-20)15-6-4-14(2)5-7-15/h4-12H,3,13H2,1-2H3,(H2,23,24)(H,25,28)
InChIKeyYXLDZFVWYZPWQV-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.94
Rot. Bonds7

About ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate

ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate (PubChem CID 156817291) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate
PubChem CID156817291
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Nameethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/C22H22N4O3S/c1-3-29-19(27)13-30-17-10-8-16(9-11-17)25-22(28)20-21(23)24-12-18(26-20)15-6-4-14(2)5-7-15/h4-12H,3,13H2,1-2H3,(H2,23,24)(H,25,28)
InChIKeyYXLDZFVWYZPWQV-UHFFFAOYSA-N
XLogP3.94
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-N-[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;ethane
CID 156817126
3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid
CID 166696518
3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 159494311
tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
CID 156817166
3-amino-6-[4-(dipropylamino)phenyl]-N-phenylpyrazine-2-carboxamide
CID 163610371
6-(4-acetylphenyl)-3-amino-N-phenylpyrazine-2-carboxamide
CID 59472127
3-amino-6-[4-(hydroxymethyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 59471893
[4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681364
3-amino-6-[4-(methylcarbamoyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 52937456
3-amino-N-[2-[2-[4-[5-amino-6-[(6-sulfamoyl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonyl]pyrimidin-5-yl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 166696548
[4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid
CID 175401275
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-chlorophenyl)pyrazine-2-carboxamide
CID 156816991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate (CID 156817291) is ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate is CCOC(=O)CSc1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.
What is the InChIKey of ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate?
The InChIKey is YXLDZFVWYZPWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-3-29-19(27)13-30-17-10-8-16(9-11-17)25-22(28)20-21(23)24-12-18(26-20)15-6-4-14(2)5-7-15/h4-12H,3,13H2,1-2H3,(H2,23,24)(H,25,28).
What are the key properties of ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate?
ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate has a molecular weight of 422.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate is sourced from PubChem (CID 156817291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).