[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate

C22H21NO4S — CID 8632845

IUPAC[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1cccc(/C=C(/C(=O)OCC(=O)N[C@@H](C)c2ccco2)c2cccs2)c1
InChIInChI=1S/C22H21NO4S/c1-15-6-3-7-17(12-15)13-18(20-9-5-11-28-20)22(25)27-14-21(24)23-16(2)19-8-4-10-26-19/h3-13,16H,14H2,1-2H3,(H,23,24)/b18-13+/t16-/m0/s1
InChIKeyRVYFUAHZMSBNKO-HZGBGQKMSA-N
MW395.48 g/mol
LogP4.61
Rot. Bonds7

About [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate

[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 8632845) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID8632845
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1cccc(/C=C(/C(=O)OCC(=O)N[C@@H](C)c2ccco2)c2cccs2)c1
InChIInChI=1S/C22H21NO4S/c1-15-6-3-7-17(12-15)13-18(20-9-5-11-28-20)22(25)27-14-21(24)23-16(2)19-8-4-10-26-19/h3-13,16H,14H2,1-2H3,(H,23,24)/b18-13+/t16-/m0/s1
InChIKeyRVYFUAHZMSBNKO-HZGBGQKMSA-N
XLogP4.61
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.61
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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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660745
[2-(4-cyanoanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660757
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660788
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660823
[2-[benzyl(methyl)amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660735
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8971125
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660763
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 9229107
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644747
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 5134916
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852184
2-[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethoxy]acetic acid
CID 81408914

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate (CID 8632845) is [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate is Cc1cccc(/C=C(/C(=O)OCC(=O)N[C@@H](C)c2ccco2)c2cccs2)c1.
What is the InChIKey of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is RVYFUAHZMSBNKO-HZGBGQKMSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-15-6-3-7-17(12-15)13-18(20-9-5-11-28-20)22(25)27-14-21(24)23-16(2)19-8-4-10-26-19/h3-13,16H,14H2,1-2H3,(H,23,24)/b18-13+/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 395.48 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8632845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).