methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate

C20H22ClNO5S — CID 46534284

IUPACmethyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NC(CC(=O)OC)c2cccs2)cc1OC
InChIInChI=1S/C20H22ClNO5S/c1-4-27-20-14(21)10-13(11-16(20)25-2)7-8-18(23)22-15(12-19(24)26-3)17-6-5-9-28-17/h5-11,15H,4,12H2,1-3H3,(H,22,23)/b8-7+
InChIKeyMLWBPHMGEPHOTL-BQYQJAHWSA-N
MW423.92 g/mol
LogP4.24
Rot. Bonds9

About methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate

methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 46534284) has the molecular formula C20H22ClNO5S and a molecular weight of 423.92 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID46534284
Molecular FormulaC20H22ClNO5S
Molecular Weight423.92 g/mol
Exact Mass423.09
IUPAC Namemethyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NC(CC(=O)OC)c2cccs2)cc1OC
InChIInChI=1S/C20H22ClNO5S/c1-4-27-20-14(21)10-13(11-16(20)25-2)7-8-18(23)22-15(12-19(24)26-3)17-6-5-9-28-17/h5-11,15H,4,12H2,1-3H3,(H,22,23)/b8-7+
InChIKeyMLWBPHMGEPHOTL-BQYQJAHWSA-N
XLogP4.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033563
methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 46538752
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187
ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate
CID 55877831
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205539
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033614
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide
CID 55595175
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
CID 56536847

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate (CID 46534284) is methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate is CCOc1c(Cl)cc(/C=C/C(=O)NC(CC(=O)OC)c2cccs2)cc1OC.
What is the InChIKey of methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is MLWBPHMGEPHOTL-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H22ClNO5S/c1-4-27-20-14(21)10-13(11-16(20)25-2)7-8-18(23)22-15(12-19(24)26-3)17-6-5-9-28-17/h5-11,15H,4,12H2,1-3H3,(H,22,23)/b8-7+.
What are the key properties of methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate?
methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 423.92 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46534284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).