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

C18H14ClN3OS2 — CID 7227531

IUPAC(8R)-3-(4-chlorophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccc(Cl)cc3)CN2C(=O)C[C@H]1c1cccs1
InChIInChI=1S/C18H14ClN3OS2/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/t14-/m1/s1
InChIKeySFNHVKKNUASPIP-CQSZACIVSA-N
MW387.92 g/mol
LogP4.62
Rot. Bonds2

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

(8R)-3-(4-chlorophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 7227531) has the molecular formula C18H14ClN3OS2 and a molecular weight of 387.92 g/mol. Its IUPAC name is (8R)-3-(4-chlorophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8R)-3-(4-chlorophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID7227531
Molecular FormulaC18H14ClN3OS2
Molecular Weight387.92 g/mol
Exact Mass387.03
IUPAC Name(8R)-3-(4-chlorophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccc(Cl)cc3)CN2C(=O)C[C@H]1c1cccs1
InChIInChI=1S/C18H14ClN3OS2/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/t14-/m1/s1
InChIKeySFNHVKKNUASPIP-CQSZACIVSA-N
XLogP4.62
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
(8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177161
(8R)-3-(2-methylphenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 7227545
3-(4-chlorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857849
3-(4-chlorophenyl)-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4889329
8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20858039
(8S)-6-oxo-3-[(1S)-1-phenylethyl]-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28869015
(8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177301
3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 144586980
(8S)-8-(2-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2035870
3-(3-chlorophenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4886639
3-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4889937

Frequently Asked Questions

What is the IUPAC name of (8R)-3-(4-chlorophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (8R)-3-(4-chlorophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 7227531) is (8R)-3-(4-chlorophenyl)-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 (8R)-3-(4-chlorophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8R)-3-(4-chlorophenyl)-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(Cl)cc3)CN2C(=O)C[C@H]1c1cccs1.
What is the InChIKey of (8R)-3-(4-chlorophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is SFNHVKKNUASPIP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H14ClN3OS2/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/t14-/m1/s1.
What are the key properties of (8R)-3-(4-chlorophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8R)-3-(4-chlorophenyl)-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 387.92 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3-(4-chlorophenyl)-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 7227531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).