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

C24H23NO4S — CID 134033614

IUPACmethyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1cccc(OCc2ccccc2)c1)c1cccs1
InChIInChI=1S/C24H23NO4S/c1-28-24(27)16-21(22-11-6-14-30-22)25-23(26)13-12-18-9-5-10-20(15-18)29-17-19-7-3-2-4-8-19/h2-15,21H,16-17H2,1H3,(H,25,26)/b13-12+
InChIKeyHEZQOWRRSPOSHA-OUKQBFOZSA-N
MW421.52 g/mol
LogP4.76
Rot. Bonds9

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

methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 134033614) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID134033614
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Namemethyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1cccc(OCc2ccccc2)c1)c1cccs1
InChIInChI=1S/C24H23NO4S/c1-28-24(27)16-21(22-11-6-14-30-22)25-23(26)13-12-18-9-5-10-20(15-18)29-17-19-7-3-2-4-8-19/h2-15,21H,16-17H2,1H3,(H,25,26)/b13-12+
InChIKeyHEZQOWRRSPOSHA-OUKQBFOZSA-N
XLogP4.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate (CID 134033614) is methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)/C=C/c1cccc(OCc2ccccc2)c1)c1cccs1.
What is the InChIKey of methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is HEZQOWRRSPOSHA-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-28-24(27)16-21(22-11-6-14-30-22)25-23(26)13-12-18-9-5-10-20(15-18)29-17-19-7-3-2-4-8-19/h2-15,21H,16-17H2,1H3,(H,25,26)/b13-12+.
What are the key properties of methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 421.52 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 134033614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).