ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate

C17H16BrNO3S — CID 4193354

IUPACethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C=Cc2cccc(Br)c2)cc1C
InChIInChI=1S/C17H16BrNO3S/c1-3-22-17(21)16-11(2)9-15(23-16)19-14(20)8-7-12-5-4-6-13(18)10-12/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyFFMJXWPLBDTUCQ-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.65
Rot. Bonds5

About ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate

ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate (PubChem CID 4193354) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
PubChem CID4193354
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Nameethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C=Cc2cccc(Br)c2)cc1C
InChIInChI=1S/C17H16BrNO3S/c1-3-22-17(21)16-11(2)9-15(23-16)19-14(20)8-7-12-5-4-6-13(18)10-12/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyFFMJXWPLBDTUCQ-UHFFFAOYSA-N
XLogP4.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 2373035
methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 8928510
ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 7942305
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid
CID 43356655
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 51146239
4-O-ethyl 2-O-(2-methylpropyl) 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 84563975
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate
CID 55007873
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 43406975

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate (CID 4193354) is ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C=Cc2cccc(Br)c2)cc1C.
What is the InChIKey of ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
The InChIKey is FFMJXWPLBDTUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c1-3-22-17(21)16-11(2)9-15(23-16)19-14(20)8-7-12-5-4-6-13(18)10-12/h4-10H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate has a molecular weight of 394.29 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4193354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).