methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate

C17H16FNO3S — CID 134033581

IUPACmethyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccccc1F)c1cccs1
InChIInChI=1S/C17H16FNO3S/c1-22-17(21)11-14(15-7-4-10-23-15)19-16(20)9-8-12-5-2-3-6-13(12)18/h2-10,14H,11H2,1H3,(H,19,20)/b9-8+
InChIKeyAWHPRMGRVQRFBJ-CMDGGOBGSA-N
MW333.38 g/mol
LogP3.32
Rot. Bonds6

About methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate

methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 134033581) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID134033581
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Namemethyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccccc1F)c1cccs1
InChIInChI=1S/C17H16FNO3S/c1-22-17(21)11-14(15-7-4-10-23-15)19-16(20)9-8-12-5-2-3-6-13(12)18/h2-10,14H,11H2,1H3,(H,19,20)/b9-8+
InChIKeyAWHPRMGRVQRFBJ-CMDGGOBGSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.32
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

methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 46538752
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868
methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033604
methyl 3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033563
methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate
CID 36517458
methyl (3S)-3-[[(1S)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate
CID 36517451
methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033614
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277808
methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate
CID 43709873
methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 46534284

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate (CID 134033581) is methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)/C=C/c1ccccc1F)c1cccs1.
What is the InChIKey of methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is AWHPRMGRVQRFBJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-22-17(21)11-14(15-7-4-10-23-15)19-16(20)9-8-12-5-2-3-6-13(12)18/h2-10,14H,11H2,1H3,(H,19,20)/b9-8+.
What are the key properties of methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 333.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 134033581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).