methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate

C12H15NO3S — CID 112723868

IUPACmethyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
SMILESCC=CC(=O)NC(CC(=O)OC)c1cccs1
InChIInChI=1S/C12H15NO3S/c1-3-5-11(14)13-9(8-12(15)16-2)10-6-4-7-17-10/h3-7,9H,8H2,1-2H3,(H,13,14)
InChIKeyJABKJCYHSZUGSD-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.04
Rot. Bonds5

About methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate

methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate (PubChem CID 112723868) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
PubChem CID112723868
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namemethyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
SMILESCC=CC(=O)NC(CC(=O)OC)c1cccs1
InChIInChI=1S/C12H15NO3S/c1-3-5-11(14)13-9(8-12(15)16-2)10-6-4-7-17-10/h3-7,9H,8H2,1-2H3,(H,13,14)
InChIKeyJABKJCYHSZUGSD-UHFFFAOYSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.04
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-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033581
methyl 3-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033563
methyl 3-[[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033604
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
methyl 3-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033614
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
(E)-N-[(1S)-1-thiophen-2-ylethyl]but-2-enamide
CID 81409323
methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
CID 62855580
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678

Frequently Asked Questions

What is the IUPAC name of methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate (CID 112723868) is methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate is CC=CC(=O)NC(CC(=O)OC)c1cccs1.
What is the InChIKey of methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is JABKJCYHSZUGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-5-11(14)13-9(8-12(15)16-2)10-6-4-7-17-10/h3-7,9H,8H2,1-2H3,(H,13,14).
What are the key properties of methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate?
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 253.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 112723868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).