(1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

C22H22N2O3S — CID 35580659

IUPAC(1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCCS[C@@]12c3ccccc3[C@@H]([C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]31)N2C
InChIInChI=1S/C22H22N2O3S/c1-4-28-22-16-8-6-5-7-15(16)19(23(22)2)17-18(22)21(26)24(20(17)25)13-9-11-14(27-3)12-10-13/h5-12,17-19H,4H2,1-3H3/t17-,18+,19-,22-/m0/s1
InChIKeyZHXFWAUNAFIGKO-WEMPKCCASA-N
MW394.50 g/mol
LogP3.41
Rot. Bonds4

About (1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

(1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (PubChem CID 35580659) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.

Molecular Properties

Compound Name(1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
PubChem CID35580659
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name(1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCCS[C@@]12c3ccccc3[C@@H]([C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]31)N2C
InChIInChI=1S/C22H22N2O3S/c1-4-28-22-16-8-6-5-7-15(16)19(23(22)2)17-18(22)21(26)24(20(17)25)13-9-11-14(27-3)12-10-13/h5-12,17-19H,4H2,1-3H3/t17-,18+,19-,22-/m0/s1
InChIKeyZHXFWAUNAFIGKO-WEMPKCCASA-N
XLogP3.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The IUPAC name of (1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (CID 35580659) is (1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.
What is the SMILES notation for (1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The canonical SMILES for (1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is CCS[C@@]12c3ccccc3[C@@H]([C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]31)N2C.
What is the InChIKey of (1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The InChIKey is ZHXFWAUNAFIGKO-WEMPKCCASA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-4-28-22-16-8-6-5-7-15(16)19(23(22)2)17-18(22)21(26)24(20(17)25)13-9-11-14(27-3)12-10-13/h5-12,17-19H,4H2,1-3H3/t17-,18+,19-,22-/m0/s1.
What are the key properties of (1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
(1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione has a molecular weight of 394.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is sourced from PubChem (CID 35580659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).