3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

C23H24ClN3O3S2 — CID 3314742

About 3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 3314742) has the molecular formula C23H24ClN3O3S2 and a molecular weight of 490.05 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
• PubChem CID: 3314742
• Molecular Formula: C23H24ClN3O3S2
• Molecular Weight: 490.05 g/mol
• Exact Mass: 489.09
• IUPAC Name: 3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
• SMILES: COc1ccc(N2C(=O)C(=Cc3cccs3)N=C2SCC(=O)N2CCC(C)CC2)cc1Cl
• InChI: InChI=1S/C23H24ClN3O3S2/c1-15-7-9-26(10-8-15)21(28)14-32-23-25-19(13-17-4-3-11-31-17)22(29)27(23)16-5-6-20(30-2)18(24)12-16/h3-6,11-13,15H,7-10,14H2,1-2H3
• InChIKey: PUVCWRMRYCIZBI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.05
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?

The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 3314742) is 3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.

What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?

The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is COc1ccc(N2C(=O)C(=Cc3cccs3)N=C2SCC(=O)N2CCC(C)CC2)cc1Cl.

What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?

The InChIKey is PUVCWRMRYCIZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S2/c1-15-7-9-26(10-8-15)21(28)14-32-23-25-19(13-17-4-3-11-31-17)22(29)27(23)16-5-6-20(30-2)18(24)12-16/h3-6,11-13,15H,7-10,14H2,1-2H3.

What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?

3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 490.05 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 3314742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).