2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C17H20N4OS2 — CID 4273421

IUPAC2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cccs2)C(=O)N=C2SC(CCCCCCC)=NN21
InChIInChI=1S/C17H20N4OS2/c1-2-3-4-5-6-9-14-20-21-15(18)13(11-12-8-7-10-23-12)16(22)19-17(21)24-14/h7-8,10-11,18H,2-6,9H2,1H3/b13-11?,18-15+
InChIKeyWIGWGIWRBPEWTF-KYCADQSOSA-N
MW360.51 g/mol
LogP4.73
Rot. Bonds7

About 2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4273421) has the molecular formula C17H20N4OS2 and a molecular weight of 360.51 g/mol. Its IUPAC name is 2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID4273421
Molecular FormulaC17H20N4OS2
Molecular Weight360.51 g/mol
Exact Mass360.11
IUPAC Name2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cccs2)C(=O)N=C2SC(CCCCCCC)=NN21
InChIInChI=1S/C17H20N4OS2/c1-2-3-4-5-6-9-14-20-21-15(18)13(11-12-8-7-10-23-12)16(22)19-17(21)24-14/h7-8,10-11,18H,2-6,9H2,1H3/b13-11?,18-15+
InChIKeyWIGWGIWRBPEWTF-KYCADQSOSA-N
XLogP4.73
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 25251313
6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4271693
6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3889120
(6E)-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6286262
(6Z)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727892
(6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2177608
6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3757814
(6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253040
(6Z)-6-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6067374
6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3778218
2-butyl-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3802606
(6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6300922

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4273421) is 2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cccs2)C(=O)N=C2SC(CCCCCCC)=NN21.
What is the InChIKey of 2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is WIGWGIWRBPEWTF-KYCADQSOSA-N. The full InChI is InChI=1S/C17H20N4OS2/c1-2-3-4-5-6-9-14-20-21-15(18)13(11-12-8-7-10-23-12)16(22)19-17(21)24-14/h7-8,10-11,18H,2-6,9H2,1H3/b13-11?,18-15+.
What are the key properties of 2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 360.51 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4273421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).