5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H27N3O2S3 — CID 132532762

IUPAC5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cc3sc(-c4ccc(N(CC)CC)cc4)cc3s2)C(=O)N(CC)C1=S
InChIInChI=1S/C25H27N3O2S3/c1-5-26(6-2)17-11-9-16(10-12-17)20-15-22-21(33-20)14-18(32-22)13-19-23(29)27(7-3)25(31)28(8-4)24(19)30/h9-15H,5-8H2,1-4H3
InChIKeyNKQCIQKQQXYQHF-UHFFFAOYSA-N
MW497.71 g/mol
LogP5.85
Rot. Bonds7

About 5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 132532762) has the molecular formula C25H27N3O2S3 and a molecular weight of 497.71 g/mol. Its IUPAC name is 5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID132532762
Molecular FormulaC25H27N3O2S3
Molecular Weight497.71 g/mol
Exact Mass497.13
IUPAC Name5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cc3sc(-c4ccc(N(CC)CC)cc4)cc3s2)C(=O)N(CC)C1=S
InChIInChI=1S/C25H27N3O2S3/c1-5-26(6-2)17-11-9-16(10-12-17)20-15-22-21(33-20)14-18(32-22)13-19-23(29)27(7-3)25(31)28(8-4)24(19)30/h9-15H,5-8H2,1-4H3
InChIKeyNKQCIQKQQXYQHF-UHFFFAOYSA-N
XLogP5.85
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5400787
2-[(2Z)-2-[[5-[4-(dimethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 176630289
1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 168735521
5-[[4-(diethylamino)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2921015
6-bromo-2-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-4-methylthieno[3,2-b]pyridin-5-one
CID 164533678
5-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 166658766
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
(5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126024209
1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 78058236
5-[[4-(dimethylamino)phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 890668
3-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228244
4-[4-[2-[5-[4-(diethylamino)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-diethylaniline
CID 101390044

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 132532762) is 5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2cc3sc(-c4ccc(N(CC)CC)cc4)cc3s2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NKQCIQKQQXYQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S3/c1-5-26(6-2)17-11-9-16(10-12-17)20-15-22-21(33-20)14-18(32-22)13-19-23(29)27(7-3)25(31)28(8-4)24(19)30/h9-15H,5-8H2,1-4H3.
What are the key properties of 5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 497.71 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 132532762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).