3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C23H20BrIN4O4S — CID 171331153

About 3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171331153) has the molecular formula C23H20BrIN4O4S and a molecular weight of 655.31 g/mol. Its IUPAC name is 3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 171331153
• Molecular Formula: C23H20BrIN4O4S
• Molecular Weight: 655.31 g/mol
• Exact Mass: 653.94
• IUPAC Name: 3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCc1nnc(NC(=O)C(C#N)=Cc2cc(I)c(OCCOc3ccc(Br)cc3)c(OC)c2)s1
• InChI: InChI=1S/C23H20BrIN4O4S/c1-3-20-28-29-23(34-20)27-22(30)15(13-26)10-14-11-18(25)21(19(12-14)31-2)33-9-8-32-17-6-4-16(24)5-7-17/h4-7,10-12H,3,8-9H2,1-2H3,(H,27,29,30)
• InChIKey: UOFAVOTXAGTCQL-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.31
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171331153) is 3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for 3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for 3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCc1nnc(NC(=O)C(C#N)=Cc2cc(I)c(OCCOc3ccc(Br)cc3)c(OC)c2)s1.

What is the InChIKey of 3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is UOFAVOTXAGTCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrIN4O4S/c1-3-20-28-29-23(34-20)27-22(30)15(13-26)10-14-11-18(25)21(19(12-14)31-2)33-9-8-32-17-6-4-16(24)5-7-17/h4-7,10-12H,3,8-9H2,1-2H3,(H,27,29,30).

What are the key properties of 3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 655.31 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(4-bromophenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171331153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).