methyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate

C22H24N6O4S — CID 53021755

IUPACmethyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate
SMILESC=CCn1c(=O)c(N2CCC(NC(=O)Nc3ccsc3C(=O)OC)CC2)nc2cccnc21
InChIInChI=1S/C22H24N6O4S/c1-3-10-28-18-16(5-4-9-23-18)25-19(20(28)29)27-11-6-14(7-12-27)24-22(31)26-15-8-13-33-17(15)21(30)32-2/h3-5,8-9,13-14H,1,6-7,10-12H2,2H3,(H2,24,26,31)
InChIKeyQWDFPGUGGOKIKV-UHFFFAOYSA-N
MW468.54 g/mol
LogP2.62
Rot. Bonds6

About methyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate

methyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate (PubChem CID 53021755) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is methyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate
PubChem CID53021755
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Namemethyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate
SMILESC=CCn1c(=O)c(N2CCC(NC(=O)Nc3ccsc3C(=O)OC)CC2)nc2cccnc21
InChIInChI=1S/C22H24N6O4S/c1-3-10-28-18-16(5-4-9-23-18)25-19(20(28)29)27-11-6-14(7-12-27)24-22(31)26-15-8-13-33-17(15)21(30)32-2/h3-5,8-9,13-14H,1,6-7,10-12H2,2H3,(H2,24,26,31)
InChIKeyQWDFPGUGGOKIKV-UHFFFAOYSA-N
XLogP2.62
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate (CID 53021755) is methyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate is C=CCn1c(=O)c(N2CCC(NC(=O)Nc3ccsc3C(=O)OC)CC2)nc2cccnc21.
What is the InChIKey of methyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate?
The InChIKey is QWDFPGUGGOKIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-3-10-28-18-16(5-4-9-23-18)25-19(20(28)29)27-11-6-14(7-12-27)24-22(31)26-15-8-13-33-17(15)21(30)32-2/h3-5,8-9,13-14H,1,6-7,10-12H2,2H3,(H2,24,26,31).
What are the key properties of methyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate?
methyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate has a molecular weight of 468.54 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 53021755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).