3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide

C23H20N2O4S — CID 167844200

IUPAC3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide
SMILESCC1(C)Oc2ccsc2[C@@H](NC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)[C@@H]1O
InChIInChI=1S/C23H20N2O4S/c1-23(2)21(26)19(20-18(29-23)10-11-30-20)25-22(27)15-4-3-5-17(12-15)28-16-8-6-14(13-24)7-9-16/h3-12,19,21,26H,1-2H3,(H,25,27)/t19-,21+/m1/s1
InChIKeyFRFUXFXUFZBTCD-CTNGQTDRSA-N
MW420.49 g/mol
LogP4.42
Rot. Bonds4

About 3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide

3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide (PubChem CID 167844200) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide.

Molecular Properties

Compound Name3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide
PubChem CID167844200
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide
SMILESCC1(C)Oc2ccsc2[C@@H](NC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)[C@@H]1O
InChIInChI=1S/C23H20N2O4S/c1-23(2)21(26)19(20-18(29-23)10-11-30-20)25-22(27)15-4-3-5-17(12-15)28-16-8-6-14(13-24)7-9-16/h3-12,19,21,26H,1-2H3,(H,25,27)/t19-,21+/m1/s1
InChIKeyFRFUXFXUFZBTCD-CTNGQTDRSA-N
XLogP4.42
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide?
The IUPAC name of 3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide (CID 167844200) is 3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide.
What is the SMILES notation for 3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide?
The canonical SMILES for 3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide is CC1(C)Oc2ccsc2[C@@H](NC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)[C@@H]1O.
What is the InChIKey of 3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide?
The InChIKey is FRFUXFXUFZBTCD-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-23(2)21(26)19(20-18(29-23)10-11-30-20)25-22(27)15-4-3-5-17(12-15)28-16-8-6-14(13-24)7-9-16/h3-12,19,21,26H,1-2H3,(H,25,27)/t19-,21+/m1/s1.
What are the key properties of 3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide?
3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide has a molecular weight of 420.49 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide is sourced from PubChem (CID 167844200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).