methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate

C11H12ClNO4S — CID 113358679

IUPACmethyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)/C=C/c1ccc(Cl)s1
InChIInChI=1S/C11H12ClNO4S/c1-17-11(16)8(14)6-13-10(15)5-3-7-2-4-9(12)18-7/h2-5,8,14H,6H2,1H3,(H,13,15)/b5-3+
InChIKeyNVRSNLRKHZTWEG-HWKANZROSA-N
MW289.74 g/mol
LogP1.06
Rot. Bonds5

About methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate

methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate (PubChem CID 113358679) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate
PubChem CID113358679
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Namemethyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)/C=C/c1ccc(Cl)s1
InChIInChI=1S/C11H12ClNO4S/c1-17-11(16)8(14)6-13-10(15)5-3-7-2-4-9(12)18-7/h2-5,8,14H,6H2,1H3,(H,13,15)/b5-3+
InChIKeyNVRSNLRKHZTWEG-HWKANZROSA-N
XLogP1.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid
CID 103152383
methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 103957996
(E)-3-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43394522
3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360973
(E)-N-(2-bromoprop-2-enyl)-3-(5-chlorothiophen-2-yl)prop-2-enamide
CID 115594447
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103879637
(E)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3-thiophen-2-ylprop-2-enamide
CID 100727589
methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate
CID 103879653
ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 24612628
(E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 18206351
methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103957945
methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 103957878

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate (CID 113358679) is methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)/C=C/c1ccc(Cl)s1.
What is the InChIKey of methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate?
The InChIKey is NVRSNLRKHZTWEG-HWKANZROSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-17-11(16)8(14)6-13-10(15)5-3-7-2-4-9(12)18-7/h2-5,8,14H,6H2,1H3,(H,13,15)/b5-3+.
What are the key properties of methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate?
methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate has a molecular weight of 289.74 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 113358679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).