3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid

C20H22N6O5S — CID 140542166

IUPAC3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid
SMILESCOc1cc(Nc2cnc3ccc(NC(=S)NCCC(=O)O)nc3n2)cc(OC)c1OC
InChIInChI=1S/C20H22N6O5S/c1-29-13-8-11(9-14(30-2)18(13)31-3)23-16-10-22-12-4-5-15(24-19(12)25-16)26-20(32)21-7-6-17(27)28/h4-5,8-10H,6-7H2,1-3H3,(H,27,28)(H3,21,23,24,25,26,32)
InChIKeyVYGZDQNIJFFVIN-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.56
Rot. Bonds9

About 3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid

3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid (PubChem CID 140542166) has the molecular formula C20H22N6O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is 3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid
PubChem CID140542166
Molecular FormulaC20H22N6O5S
Molecular Weight458.50 g/mol
Exact Mass458.14
IUPAC Name3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid
SMILESCOc1cc(Nc2cnc3ccc(NC(=S)NCCC(=O)O)nc3n2)cc(OC)c1OC
InChIInChI=1S/C20H22N6O5S/c1-29-13-8-11(9-14(30-2)18(13)31-3)23-16-10-22-12-4-5-15(24-19(12)25-16)26-20(32)21-7-6-17(27)28/h4-5,8-10H,6-7H2,1-3H3,(H,27,28)(H3,21,23,24,25,26,32)
InChIKeyVYGZDQNIJFFVIN-UHFFFAOYSA-N
XLogP2.56
TPSA139.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid?
The IUPAC name of 3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid (CID 140542166) is 3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid?
The canonical SMILES for 3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid is COc1cc(Nc2cnc3ccc(NC(=S)NCCC(=O)O)nc3n2)cc(OC)c1OC.
What is the InChIKey of 3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid?
The InChIKey is VYGZDQNIJFFVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O5S/c1-29-13-8-11(9-14(30-2)18(13)31-3)23-16-10-22-12-4-5-15(24-19(12)25-16)26-20(32)21-7-6-17(27)28/h4-5,8-10H,6-7H2,1-3H3,(H,27,28)(H3,21,23,24,25,26,32).
What are the key properties of 3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid?
3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid has a molecular weight of 458.50 g/mol, XLogP of 2.56, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid is sourced from PubChem (CID 140542166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).