3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C18H14BrN3OS2 — CID 3567270

IUPAC3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccc(Br)cc3)CN2C(=O)CC1c1cccs1
InChIInChI=1S/C18H14BrN3OS2/c19-12-3-5-13(6-4-12)21-10-22-17(23)8-14(16-2-1-7-24-16)15(9-20)18(22)25-11-21/h1-7,14H,8,10-11H2
InChIKeyNYXQXNLWIVMFGP-UHFFFAOYSA-N
MW432.37 g/mol
LogP4.73
Rot. Bonds2

About 3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 3567270) has the molecular formula C18H14BrN3OS2 and a molecular weight of 432.37 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID3567270
Molecular FormulaC18H14BrN3OS2
Molecular Weight432.37 g/mol
Exact Mass430.98
IUPAC Name3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccc(Br)cc3)CN2C(=O)CC1c1cccs1
InChIInChI=1S/C18H14BrN3OS2/c19-12-3-5-13(6-4-12)21-10-22-17(23)8-14(16-2-1-7-24-16)15(9-20)18(22)25-11-21/h1-7,14H,8,10-11H2
InChIKeyNYXQXNLWIVMFGP-UHFFFAOYSA-N
XLogP4.73
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 3567270) is 3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(c3ccc(Br)cc3)CN2C(=O)CC1c1cccs1.
What is the InChIKey of 3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is NYXQXNLWIVMFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3OS2/c19-12-3-5-13(6-4-12)21-10-22-17(23)8-14(16-2-1-7-24-16)15(9-20)18(22)25-11-21/h1-7,14H,8,10-11H2.
What are the key properties of 3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 432.37 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 3567270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).