(8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C22H23N3O4S — CID 28771336

IUPAC(8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc([C@@H]2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1OC
InChIInChI=1S/C22H23N3O4S/c1-3-28-19-7-6-15(9-20(19)27-2)17-10-21(26)25-13-24(12-16-5-4-8-29-16)14-30-22(25)18(17)11-23/h4-9,17H,3,10,12-14H2,1-2H3/t17-/m0/s1
InChIKeyQZPIDPXTTJWWEF-KRWDZBQOSA-N
MW425.51 g/mol
LogP3.90
Rot. Bonds6

About (8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

(8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 28771336) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID28771336
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc([C@@H]2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1OC
InChIInChI=1S/C22H23N3O4S/c1-3-28-19-7-6-15(9-20(19)27-2)17-10-21(26)25-13-24(12-16-5-4-8-29-16)14-30-22(25)18(17)11-23/h4-9,17H,3,10,12-14H2,1-2H3/t17-/m0/s1
InChIKeyQZPIDPXTTJWWEF-KRWDZBQOSA-N
XLogP3.90
TPSA78.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 28771336) is (8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-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-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCOc1ccc([C@@H]2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1OC.
What is the InChIKey of (8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is QZPIDPXTTJWWEF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-3-28-19-7-6-15(9-20(19)27-2)17-10-21(26)25-13-24(12-16-5-4-8-29-16)14-30-22(25)18(17)11-23/h4-9,17H,3,10,12-14H2,1-2H3/t17-/m0/s1.
What are the key properties of (8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 425.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 28771336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).