propyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate

C18H18N4O5S — CID 15948858

IUPACpropyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate
SMILESCCCOC(=O)c1c[nH]c2c(=O)[nH]c3ccc(S(=O)(=O)N(C)CC#N)cc3c12
InChIInChI=1S/C18H18N4O5S/c1-3-8-27-18(24)13-10-20-16-15(13)12-9-11(4-5-14(12)21-17(16)23)28(25,26)22(2)7-6-19/h4-5,9-10,20H,3,7-8H2,1-2H3,(H,21,23)
InChIKeyMNVUJBAQCQMGER-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.72
Rot. Bonds6

About propyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate

propyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate (PubChem CID 15948858) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is propyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate.

Molecular Properties

Compound Namepropyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate
PubChem CID15948858
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Namepropyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate
SMILESCCCOC(=O)c1c[nH]c2c(=O)[nH]c3ccc(S(=O)(=O)N(C)CC#N)cc3c12
InChIInChI=1S/C18H18N4O5S/c1-3-8-27-18(24)13-10-20-16-15(13)12-9-11(4-5-14(12)21-17(16)23)28(25,26)22(2)7-6-19/h4-5,9-10,20H,3,7-8H2,1-2H3,(H,21,23)
InChIKeyMNVUJBAQCQMGER-UHFFFAOYSA-N
XLogP1.72
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate?
The IUPAC name of propyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate (CID 15948858) is propyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate.
What is the SMILES notation for propyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate?
The canonical SMILES for propyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate is CCCOC(=O)c1c[nH]c2c(=O)[nH]c3ccc(S(=O)(=O)N(C)CC#N)cc3c12.
What is the InChIKey of propyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate?
The InChIKey is MNVUJBAQCQMGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-3-8-27-18(24)13-10-20-16-15(13)12-9-11(4-5-14(12)21-17(16)23)28(25,26)22(2)7-6-19/h4-5,9-10,20H,3,7-8H2,1-2H3,(H,21,23).
What are the key properties of propyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate?
propyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 8-[cyanomethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate is sourced from PubChem (CID 15948858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).