(2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid

C19H17N5O4S — CID 118641759

IUPAC(2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid
SMILESC=CC(=O)Nc1cccc(Sc2cnc3[nH]cc(C(=O)N[C@@H](C)C(=O)O)c3n2)c1
InChIInChI=1S/C19H17N5O4S/c1-3-14(25)23-11-5-4-6-12(7-11)29-15-9-21-17-16(24-15)13(8-20-17)18(26)22-10(2)19(27)28/h3-10H,1H2,2H3,(H,20,21)(H,22,26)(H,23,25)(H,27,28)/t10-/m0/s1
InChIKeyMEZYBNUYYOBDCL-JTQLQIEISA-N
MW411.44 g/mol
LogP2.44
Rot. Bonds7

About (2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid

(2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid (PubChem CID 118641759) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is (2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid
PubChem CID118641759
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name(2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid
SMILESC=CC(=O)Nc1cccc(Sc2cnc3[nH]cc(C(=O)N[C@@H](C)C(=O)O)c3n2)c1
InChIInChI=1S/C19H17N5O4S/c1-3-14(25)23-11-5-4-6-12(7-11)29-15-9-21-17-16(24-15)13(8-20-17)18(26)22-10(2)19(27)28/h3-10H,1H2,2H3,(H,20,21)(H,22,26)(H,23,25)(H,27,28)/t10-/m0/s1
InChIKeyMEZYBNUYYOBDCL-JTQLQIEISA-N
XLogP2.44
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-propan-2-yl-2-[3-(prop-2-enoylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118641538
N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide
CID 118641570
2-[3-(propanoylamino)anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 141470778
N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118641797
N-[3-[[7-(6-pyridin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641473
N-[3-[[7-(4-fluoro-3-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118627698
N-[3-[[7-[4-(aminomethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641812
N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide
CID 122421656
2-fluoro-4-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 118641701
N-(2-methyl-6-propan-2-yl-3-pyridinyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide
CID 122421469
N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 118641519
N-[3-[[7-(4-amino-6-oxo-1H-pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641657

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid (CID 118641759) is (2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid is C=CC(=O)Nc1cccc(Sc2cnc3[nH]cc(C(=O)N[C@@H](C)C(=O)O)c3n2)c1.
What is the InChIKey of (2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid?
The InChIKey is MEZYBNUYYOBDCL-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-3-14(25)23-11-5-4-6-12(7-11)29-15-9-21-17-16(24-15)13(8-20-17)18(26)22-10(2)19(27)28/h3-10H,1H2,2H3,(H,20,21)(H,22,26)(H,23,25)(H,27,28)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid?
(2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid has a molecular weight of 411.44 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-(prop-2-enoylamino)phenyl]sulfanyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoic acid is sourced from PubChem (CID 118641759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).