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

C27H30N2O2S2 — CID 3671002

IUPAC1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione
SMILESCN(C)c1ccc(C=CC(=O)C(C(=O)C=Cc2ccc(N(C)C)cc2)=C2SCCCS2)cc1
InChIInChI=1S/C27H30N2O2S2/c1-28(2)22-12-6-20(7-13-22)10-16-24(30)26(27-32-18-5-19-33-27)25(31)17-11-21-8-14-23(15-9-21)29(3)4/h6-17H,5,18-19H2,1-4H3
InChIKeyBQTUFCLXOJIUQQ-UHFFFAOYSA-N
MW478.68 g/mol
LogP5.77
Rot. Bonds8

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

1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione (PubChem CID 3671002) has the molecular formula C27H30N2O2S2 and a molecular weight of 478.68 g/mol. Its IUPAC name is 1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione
PubChem CID3671002
Molecular FormulaC27H30N2O2S2
Molecular Weight478.68 g/mol
Exact Mass478.17
IUPAC Name1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione
SMILESCN(C)c1ccc(C=CC(=O)C(C(=O)C=Cc2ccc(N(C)C)cc2)=C2SCCCS2)cc1
InChIInChI=1S/C27H30N2O2S2/c1-28(2)22-12-6-20(7-13-22)10-16-24(30)26(27-32-18-5-19-33-27)25(31)17-11-21-8-14-23(15-9-21)29(3)4/h6-17H,5,18-19H2,1-4H3
InChIKeyBQTUFCLXOJIUQQ-UHFFFAOYSA-N
XLogP5.77
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 ≤ 55.77
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

(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
(E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione
CID 135002641
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 2459259
sodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate
CID 102153888
(5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione
CID 11983786
1-cyclohexyl-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54338045
2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
CID 5075260
(Z)-N-cycloheptyl-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 19167042
3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide
CID 163168107
(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 1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione (CID 3671002) is 1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione is CN(C)c1ccc(C=CC(=O)C(C(=O)C=Cc2ccc(N(C)C)cc2)=C2SCCCS2)cc1.
What is the InChIKey of 1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione?
The InChIKey is BQTUFCLXOJIUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S2/c1-28(2)22-12-6-20(7-13-22)10-16-24(30)26(27-32-18-5-19-33-27)25(31)17-11-21-8-14-23(15-9-21)29(3)4/h6-17H,5,18-19H2,1-4H3.
What are the key properties of 1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione?
1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione has a molecular weight of 478.68 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 3671002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).