6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C28H26N4O4S2 — CID 3796383

About 6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3796383) has the molecular formula C28H26N4O4S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is 6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3796383
• Molecular Formula: C28H26N4O4S2
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.14
• IUPAC Name: 6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCCOc3ccc(C)c(C)c3)c(OC)c2)C(=O)N=C2SC(c3cccs3)=NN21
• InChI: InChI=1S/C28H26N4O4S2/c1-17-7-9-20(14-18(17)2)35-11-5-12-36-22-10-8-19(16-23(22)34-3)15-21-25(29)32-28(30-26(21)33)38-27(31-32)24-6-4-13-37-24/h4,6-10,13-16,29H,5,11-12H2,1-3H3/b21-15?,29-25+
• InChIKey: NHDZWGHIFASORL-RIQIFMJXSA-N
• XLogP: 5.89
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3796383) is 6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCCOc3ccc(C)c(C)c3)c(OC)c2)C(=O)N=C2SC(c3cccs3)=NN21.

What is the InChIKey of 6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is NHDZWGHIFASORL-RIQIFMJXSA-N. The full InChI is InChI=1S/C28H26N4O4S2/c1-17-7-9-20(14-18(17)2)35-11-5-12-36-22-10-8-19(16-23(22)34-3)15-21-25(29)32-28(30-26(21)33)38-27(31-32)24-6-4-13-37-24/h4,6-10,13-16,29H,5,11-12H2,1-3H3/b21-15?,29-25+.

What are the key properties of 6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 546.67 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3796383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).