ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate

C30H45BrO2SSn — CID 134948772

IUPACethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(C(=O)OCC)=C(\CCc1ccc(Br)cc1)c1ccc(C)s1
InChIInChI=1S/C18H18BrO2S.3C4H9.Sn/c1-3-21-18(20)12-15(17-11-4-13(2)22-17)8-5-14-6-9-16(19)10-7-14;3*1-3-4-2;/h4,6-7,9-11H,3,5,8H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyFHUJLKWSXYGNJW-UHFFFAOYSA-N
MW668.37 g/mol
LogP10.16
Rot. Bonds16

About ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate

ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate (PubChem CID 134948772) has the molecular formula C30H45BrO2SSn and a molecular weight of 668.37 g/mol. Its IUPAC name is ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate
PubChem CID134948772
Molecular FormulaC30H45BrO2SSn
Molecular Weight668.37 g/mol
Exact Mass668.13
IUPAC Nameethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(C(=O)OCC)=C(\CCc1ccc(Br)cc1)c1ccc(C)s1
InChIInChI=1S/C18H18BrO2S.3C4H9.Sn/c1-3-21-18(20)12-15(17-11-4-13(2)22-17)8-5-14-6-9-16(19)10-7-14;3*1-3-4-2;/h4,6-7,9-11H,3,5,8H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyFHUJLKWSXYGNJW-UHFFFAOYSA-N
XLogP10.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.37
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one
CID 55975598
ethyl (Z)-2-methyl-3-(5-methylthiophen-2-yl)but-2-enoate
CID 104503462
4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate
CID 91727945
5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727911
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207
ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate
CID 10625881
ethyl 2-(4-dodecylphenyl)-2-oxoacetate
CID 141306424
1-(5-methylthiophen-2-yl)octane-1,3-dione
CID 43138829
ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate
CID 162377131

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate?
The IUPAC name of ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate (CID 134948772) is ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate.
What is the SMILES notation for ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate?
The canonical SMILES for ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate is CCCC[Sn](CCCC)(CCCC)/C(C(=O)OCC)=C(\CCc1ccc(Br)cc1)c1ccc(C)s1.
What is the InChIKey of ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate?
The InChIKey is FHUJLKWSXYGNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrO2S.3C4H9.Sn/c1-3-21-18(20)12-15(17-11-4-13(2)22-17)8-5-14-6-9-16(19)10-7-14;3*1-3-4-2;/h4,6-7,9-11H,3,5,8H2,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate?
ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate has a molecular weight of 668.37 g/mol, XLogP of 10.16, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate is sourced from PubChem (CID 134948772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).