(1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione

C27H30N2O2S2 — CID 6375031

IUPAC(1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione
SMILESCC1CSC(=C(C(=O)/C=C/c2ccc(N(C)C)cc2)C(=O)/C=C/c2ccc(N(C)C)cc2)S1
InChIInChI=1S/C27H30N2O2S2/c1-19-18-32-27(33-19)26(24(30)16-10-20-6-12-22(13-7-20)28(2)3)25(31)17-11-21-8-14-23(15-9-21)29(4)5/h6-17,19H,18H2,1-5H3/b16-10+,17-11+
InChIKeyHLGLZOWIFVGROB-OTYYAQKOSA-N
MW478.68 g/mol
LogP5.76
Rot. Bonds8

About (1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione (PubChem CID 6375031) has the molecular formula C27H30N2O2S2 and a molecular weight of 478.68 g/mol. Its IUPAC name is (1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione
PubChem CID6375031
Molecular FormulaC27H30N2O2S2
Molecular Weight478.68 g/mol
Exact Mass478.17
IUPAC Name(1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione
SMILESCC1CSC(=C(C(=O)/C=C/c2ccc(N(C)C)cc2)C(=O)/C=C/c2ccc(N(C)C)cc2)S1
InChIInChI=1S/C27H30N2O2S2/c1-19-18-32-27(33-19)26(24(30)16-10-20-6-12-22(13-7-20)28(2)3)25(31)17-11-21-8-14-23(15-9-21)29(4)5/h6-17,19H,18H2,1-5H3/b16-10+,17-11+
InChIKeyHLGLZOWIFVGROB-OTYYAQKOSA-N
XLogP5.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 55.76
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione
CID 3356810
(E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid
CID 7476766
(Z,2Z)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid
CID 93003216
1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione
CID 3671002
(E,2E)-5-(furan-2-yl)-2-(4-methyl-1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 6089241
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
1-cyclohexyl-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54338045
(Z)-N-cycloheptyl-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 19167042
(Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione
CID 99902660
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 20613765
(E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415977

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione (CID 6375031) is (1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione is CC1CSC(=C(C(=O)/C=C/c2ccc(N(C)C)cc2)C(=O)/C=C/c2ccc(N(C)C)cc2)S1.
What is the InChIKey of (1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione?
The InChIKey is HLGLZOWIFVGROB-OTYYAQKOSA-N. The full InChI is InChI=1S/C27H30N2O2S2/c1-19-18-32-27(33-19)26(24(30)16-10-20-6-12-22(13-7-20)28(2)3)25(31)17-11-21-8-14-23(15-9-21)29(4)5/h6-17,19H,18H2,1-5H3/b16-10+,17-11+.
What are the key properties of (1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione has a molecular weight of 478.68 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 6375031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).