methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate

C20H15N3O4S — CID 70114448

IUPACmethyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1
InChIInChI=1S/C20H15N3O4S/c1-26-20(25)17-11(7-10-28-17)14-5-6-15(27-14)18-22-13-4-2-3-12-16(13)23(18)9-8-21-19(12)24/h2-7,10H,8-9H2,1H3,(H,21,24)
InChIKeyWPRBOQXWEGWKDM-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.55
Rot. Bonds3

About methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate

methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate (PubChem CID 70114448) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate
PubChem CID70114448
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Namemethyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1
InChIInChI=1S/C20H15N3O4S/c1-26-20(25)17-11(7-10-28-17)14-5-6-15(27-14)18-22-13-4-2-3-12-16(13)23(18)9-8-21-19(12)24/h2-7,10H,8-9H2,1H3,(H,21,24)
InChIKeyWPRBOQXWEGWKDM-UHFFFAOYSA-N
XLogP3.55
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate (CID 70114448) is methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.
What is the InChIKey of methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate?
The InChIKey is WPRBOQXWEGWKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-26-20(25)17-11(7-10-28-17)14-5-6-15(27-14)18-22-13-4-2-3-12-16(13)23(18)9-8-21-19(12)24/h2-7,10H,8-9H2,1H3,(H,21,24).
What are the key properties of methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate?
methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 70114448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).