(5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one

C30H29N3O5S — CID 125117901

About (5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one

(5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one (PubChem CID 125117901) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is (5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one
• PubChem CID: 125117901
• Molecular Formula: C30H29N3O5S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.18
• IUPAC Name: (5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one
• SMILES: COc1ccc(/C=C2\N=C(SCC(=O)N3CCc4ccccc4C3)N(c3ccccc3)C2=O)c(OC)c1OC
• InChI: InChI=1S/C30H29N3O5S/c1-36-25-14-13-21(27(37-2)28(25)38-3)17-24-29(35)33(23-11-5-4-6-12-23)30(31-24)39-19-26(34)32-16-15-20-9-7-8-10-22(20)18-32/h4-14,17H,15-16,18-19H2,1-3H3/b24-17-
• InChIKey: WPXGKCNAXHORPB-ULJHMMPZSA-N
• XLogP: 4.77
• TPSA: 80.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one?

The IUPAC name of (5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one (CID 125117901) is (5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one.

What is the SMILES notation for (5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one?

The canonical SMILES for (5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one is COc1ccc(/C=C2\N=C(SCC(=O)N3CCc4ccccc4C3)N(c3ccccc3)C2=O)c(OC)c1OC.

What is the InChIKey of (5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one?

The InChIKey is WPXGKCNAXHORPB-ULJHMMPZSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-36-25-14-13-21(27(37-2)28(25)38-3)17-24-29(35)33(23-11-5-4-6-12-23)30(31-24)39-19-26(34)32-16-15-20-9-7-8-10-22(20)18-32/h4-14,17H,15-16,18-19H2,1-3H3/b24-17-.

What are the key properties of (5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one?

(5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 543.65 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 125117901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).