[4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate

C27H26ClNO5S — CID 139687635

IUPAC[4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate
SMILESCCOc1ccc(C2=S(O[Cl+3]([O-])([O-])[O-])C(c3ccccc3)=CC(c3ccc(N(C)C)cc3)=C2)cc1
InChIInChI=1S/C27H26ClNO5S/c1-4-33-25-16-12-22(13-17-25)27-19-23(20-10-14-24(15-11-20)29(2)3)18-26(21-8-6-5-7-9-21)35(27)34-28(30,31)32/h5-19H,4H2,1-3H3
InChIKeyVJYCDWCWBOCORX-UHFFFAOYSA-N
MW512.03 g/mol
LogP2.91
Rot. Bonds8

About [4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate

[4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate (PubChem CID 139687635) has the molecular formula C27H26ClNO5S and a molecular weight of 512.03 g/mol. Its IUPAC name is [4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate.

Molecular Properties

Compound Name[4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate
PubChem CID139687635
Molecular FormulaC27H26ClNO5S
Molecular Weight512.03 g/mol
Exact Mass511.12
IUPAC Name[4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate
SMILESCCOc1ccc(C2=S(O[Cl+3]([O-])([O-])[O-])C(c3ccccc3)=CC(c3ccc(N(C)C)cc3)=C2)cc1
InChIInChI=1S/C27H26ClNO5S/c1-4-33-25-16-12-22(13-17-25)27-19-23(20-10-14-24(15-11-20)29(2)3)18-26(21-8-6-5-7-9-21)35(27)34-28(30,31)32/h5-19H,4H2,1-3H3
InChIKeyVJYCDWCWBOCORX-UHFFFAOYSA-N
XLogP2.91
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline
CID 162408083
4-ethoxy-N,N-dimethylaniline
CID 3624890
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 67837040
4-ethoxy-N-(4-ethoxyphenyl)-N-phenylaniline
CID 18996804
4-ethoxy-1-iodo-2-phenylbenzene
CID 156900261
(2-phenylthiochromen-1-yl) perchlorate
CID 12957319
1-ethoxy-4-phenylbenzene;phenol
CID 174652155
ethoxybenzene;molecular iodine
CID 67763605
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,N-diphenylaniline
CID 70499270
N-(4-ethoxyphenyl)-N,4-dimethylaniline
CID 20575987
3-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880876
2-(4-ethoxyphenyl)-6-phenylthiopyrylium
CID 154276267

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate?
The IUPAC name of [4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate (CID 139687635) is [4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate.
What is the SMILES notation for [4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate?
The canonical SMILES for [4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate is CCOc1ccc(C2=S(O[Cl+3]([O-])([O-])[O-])C(c3ccccc3)=CC(c3ccc(N(C)C)cc3)=C2)cc1.
What is the InChIKey of [4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate?
The InChIKey is VJYCDWCWBOCORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO5S/c1-4-33-25-16-12-22(13-17-25)27-19-23(20-10-14-24(15-11-20)29(2)3)18-26(21-8-6-5-7-9-21)35(27)34-28(30,31)32/h5-19H,4H2,1-3H3.
What are the key properties of [4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate?
[4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate has a molecular weight of 512.03 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenyl)-6-phenylthiopyran-1-yl] perchlorate is sourced from PubChem (CID 139687635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).