(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

C28H24ClN3O2S — CID 42486238

IUPAC(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
SMILESCc1ccccc1N1CSC2=C(C#N)[C@H](c3ccc(OCc4ccc(Cl)cc4)cc3)CC(=O)N2C1
InChIInChI=1S/C28H24ClN3O2S/c1-19-4-2-3-5-26(19)31-17-32-27(33)14-24(25(15-30)28(32)35-18-31)21-8-12-23(13-9-21)34-16-20-6-10-22(29)11-7-20/h2-13,24H,14,16-18H2,1H3/t24-/m0/s1
InChIKeyWWWOJHGQUZLMMR-DEOSSOPVSA-N
MW502.04 g/mol
LogP6.45
Rot. Bonds5

About (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

(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 (PubChem CID 42486238) has the molecular formula C28H24ClN3O2S and a molecular weight of 502.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42486238
Molecular FormulaC28H24ClN3O2S
Molecular Weight502.04 g/mol
Exact Mass501.13
IUPAC Name(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
SMILESCc1ccccc1N1CSC2=C(C#N)[C@H](c3ccc(OCc4ccc(Cl)cc4)cc3)CC(=O)N2C1
InChIInChI=1S/C28H24ClN3O2S/c1-19-4-2-3-5-26(19)31-17-32-27(33)14-24(25(15-30)28(32)35-18-31)21-8-12-23(13-9-21)34-16-20-6-10-22(29)11-7-20/h2-13,24H,14,16-18H2,1H3/t24-/m0/s1
InChIKeyWWWOJHGQUZLMMR-DEOSSOPVSA-N
XLogP6.45
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.04
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1N1CSC2=C(C#N)[C@H](c3ccc(OCc4ccc(Cl)cc4)cc3)CC(=O)N2C1.
What is the InChIKey of (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?
The InChIKey is WWWOJHGQUZLMMR-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H24ClN3O2S/c1-19-4-2-3-5-26(19)31-17-32-27(33)14-24(25(15-30)28(32)35-18-31)21-8-12-23(13-9-21)34-16-20-6-10-22(29)11-7-20/h2-13,24H,14,16-18H2,1H3/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 502.04 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42486238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).