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

C19H17N3OS2 — CID 7227545

IUPAC(8R)-3-(2-methylphenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1ccccc1N1CSC2=C(C#N)[C@H](c3cccs3)CC(=O)N2C1
InChIInChI=1S/C19H17N3OS2/c1-13-5-2-3-6-16(13)21-11-22-18(23)9-14(17-7-4-8-24-17)15(10-20)19(22)25-12-21/h2-8,14H,9,11-12H2,1H3/t14-/m1/s1
InChIKeyZGNMIDNAMUBRAN-CQSZACIVSA-N
MW367.50 g/mol
LogP4.28
Rot. Bonds2

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

(8R)-3-(2-methylphenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 7227545) has the molecular formula C19H17N3OS2 and a molecular weight of 367.50 g/mol. Its IUPAC name is (8R)-3-(2-methylphenyl)-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-(2-methylphenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID7227545
Molecular FormulaC19H17N3OS2
Molecular Weight367.50 g/mol
Exact Mass367.08
IUPAC Name(8R)-3-(2-methylphenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1ccccc1N1CSC2=C(C#N)[C@H](c3cccs3)CC(=O)N2C1
InChIInChI=1S/C19H17N3OS2/c1-13-5-2-3-6-16(13)21-11-22-18(23)9-14(17-7-4-8-24-17)15(10-20)19(22)25-12-21/h2-8,14H,9,11-12H2,1H3/t14-/m1/s1
InChIKeyZGNMIDNAMUBRAN-CQSZACIVSA-N
XLogP4.28
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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
8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857744
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
(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
8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857776
(8S)-8-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486238
(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
(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
(8R)-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 42486212
8-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20858031
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

Frequently Asked Questions

What is the IUPAC name of (8R)-3-(2-methylphenyl)-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-(2-methylphenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 7227545) is (8R)-3-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is Cc1ccccc1N1CSC2=C(C#N)[C@H](c3cccs3)CC(=O)N2C1.
What is the InChIKey of (8R)-3-(2-methylphenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is ZGNMIDNAMUBRAN-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17N3OS2/c1-13-5-2-3-6-16(13)21-11-22-18(23)9-14(17-7-4-8-24-17)15(10-20)19(22)25-12-21/h2-8,14H,9,11-12H2,1H3/t14-/m1/s1.
What are the key properties of (8R)-3-(2-methylphenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8R)-3-(2-methylphenyl)-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 367.50 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3-(2-methylphenyl)-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 7227545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).