methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate

C20H19ClN2O4S — CID 127049200

About methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate

methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (PubChem CID 127049200) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.

Molecular Properties

• Compound Name: methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
• PubChem CID: 127049200
• Molecular Formula: C20H19ClN2O4S
• Molecular Weight: 418.90 g/mol
• Exact Mass: 418.08
• IUPAC Name: methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
• SMILES: C=Cc1ccsc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
• InChI: InChI=1S/C20H19ClN2O4S/c1-3-12-6-9-28-16(12)11-23-8-7-22-17(23)5-4-13-18(20(26)27-2)14(24)10-15(25)19(13)21/h3,6-10,24-25H,1,4-5,11H2,2H3
• InChIKey: SOKPHGVJQKQUCX-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 84.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.90
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?

The IUPAC name of methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (CID 127049200) is methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.

What is the SMILES notation for methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?

The canonical SMILES for methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is C=Cc1ccsc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC.

What is the InChIKey of methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?

The InChIKey is SOKPHGVJQKQUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-3-12-6-9-28-16(12)11-23-8-7-22-17(23)5-4-13-18(20(26)27-2)14(24)10-15(25)19(13)21/h3,6-10,24-25H,1,4-5,11H2,2H3.

What are the key properties of methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?

methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate has a molecular weight of 418.90 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-chloro-2-[2-[1-[(3-ethenylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is sourced from PubChem (CID 127049200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).