[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C17H15BrO3S — CID 7628370

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)/C=C/c2cccc(Br)c2)c(C)s1
InChIInChI=1S/C17H15BrO3S/c1-11-8-15(12(2)22-11)16(19)10-21-17(20)7-6-13-4-3-5-14(18)9-13/h3-9H,10H2,1-2H3/b7-6+
InChIKeyCXAXLNLLUGZHAP-VOTSOKGWSA-N
MW379.28 g/mol
LogP4.57
Rot. Bonds5

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 7628370) has the molecular formula C17H15BrO3S and a molecular weight of 379.28 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID7628370
Molecular FormulaC17H15BrO3S
Molecular Weight379.28 g/mol
Exact Mass377.99
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)/C=C/c2cccc(Br)c2)c(C)s1
InChIInChI=1S/C17H15BrO3S/c1-11-8-15(12(2)22-11)16(19)10-21-17(20)7-6-13-4-3-5-14(18)9-13/h3-9H,10H2,1-2H3/b7-6+
InChIKeyCXAXLNLLUGZHAP-VOTSOKGWSA-N
XLogP4.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4037286
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8954039
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808472
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8935775
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663116
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808429
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2549174
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882514
[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 3527896

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 7628370) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is Cc1cc(C(=O)COC(=O)/C=C/c2cccc(Br)c2)c(C)s1.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is CXAXLNLLUGZHAP-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H15BrO3S/c1-11-8-15(12(2)22-11)16(19)10-21-17(20)7-6-13-4-3-5-14(18)9-13/h3-9H,10H2,1-2H3/b7-6+.
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 379.28 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7628370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).