3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C19H16N4O4S — CID 46254759

IUPAC3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O4S/c20-9-17-16(13-3-1-4-14(7-13)23(25)26)8-18(24)22-11-21(12-28-19(17)22)10-15-5-2-6-27-15/h1-7,16H,8,10-12H2
InChIKeyUTWLOYROXRYRSM-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.40
Rot. Bonds4

About 3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 46254759) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID46254759
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O4S/c20-9-17-16(13-3-1-4-14(7-13)23(25)26)8-18(24)22-11-21(12-28-19(17)22)10-15-5-2-6-27-15/h1-7,16H,8,10-12H2
InChIKeyUTWLOYROXRYRSM-UHFFFAOYSA-N
XLogP3.40
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 46254759) is 3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is UTWLOYROXRYRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c20-9-17-16(13-3-1-4-14(7-13)23(25)26)8-18(24)22-11-21(12-28-19(17)22)10-15-5-2-6-27-15/h1-7,16H,8,10-12H2.
What are the key properties of 3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 396.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 46254759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).