(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

C20H19N3OS2 — CID 28869015

IUPAC(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
SMILESC[C@@H](c1ccccc1)N1CSC2=C(C#N)[C@@H](c3cccs3)CC(=O)N2C1
InChIInChI=1S/C20H19N3OS2/c1-14(15-6-3-2-4-7-15)22-12-23-19(24)10-16(18-8-5-9-25-18)17(11-21)20(23)26-13-22/h2-9,14,16H,10,12-13H2,1H3/t14-,16-/m0/s1
InChIKeyZFYSAVGGCFAPFH-HOCLYGCPSA-N
MW381.53 g/mol
LogP4.52
Rot. Bonds3

About (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

(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 (PubChem CID 28869015) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID28869015
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC Name(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
SMILESC[C@@H](c1ccccc1)N1CSC2=C(C#N)[C@@H](c3cccs3)CC(=O)N2C1
InChIInChI=1S/C20H19N3OS2/c1-14(15-6-3-2-4-7-15)22-12-23-19(24)10-16(18-8-5-9-25-18)17(11-21)20(23)26-13-22/h2-9,14,16H,10,12-13H2,1H3/t14-,16-/m0/s1
InChIKeyZFYSAVGGCFAPFH-HOCLYGCPSA-N
XLogP4.52
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28869049
8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604565
(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-[(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
3-(2-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857886
3-(2-ethoxyphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857888
3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857887
3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857731
8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4971490
(8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177190
(8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177536
(8S)-3-(3-chloro-2-methylphenyl)-8-(2,6-dichlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486211

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](c1ccccc1)N1CSC2=C(C#N)[C@@H](c3cccs3)CC(=O)N2C1.
What is the InChIKey of (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?
The InChIKey is ZFYSAVGGCFAPFH-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-14(15-6-3-2-4-7-15)22-12-23-19(24)10-16(18-8-5-9-25-18)17(11-21)20(23)26-13-22/h2-9,14,16H,10,12-13H2,1H3/t14-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.53 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 28869015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).