methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate

C13H17NO3S — CID 54942077

IUPACmethyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate
SMILESCOC(=O)CN(C(=O)/C=C/c1cccs1)C(C)C
InChIInChI=1S/C13H17NO3S/c1-10(2)14(9-13(16)17-3)12(15)7-6-11-5-4-8-18-11/h4-8,10H,9H2,1-3H3/b7-6+
InChIKeyKFZNRUBPGZBQNB-VOTSOKGWSA-N
MW267.35 g/mol
LogP2.17
Rot. Bonds5

About methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate

methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate (PubChem CID 54942077) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate
PubChem CID54942077
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate
SMILESCOC(=O)CN(C(=O)/C=C/c1cccs1)C(C)C
InChIInChI=1S/C13H17NO3S/c1-10(2)14(9-13(16)17-3)12(15)7-6-11-5-4-8-18-11/h4-8,10H,9H2,1-3H3/b7-6+
InChIKeyKFZNRUBPGZBQNB-VOTSOKGWSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate?
The IUPAC name of methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate (CID 54942077) is methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate is COC(=O)CN(C(=O)/C=C/c1cccs1)C(C)C.
What is the InChIKey of methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate?
The InChIKey is KFZNRUBPGZBQNB-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10(2)14(9-13(16)17-3)12(15)7-6-11-5-4-8-18-11/h4-8,10H,9H2,1-3H3/b7-6+.
What are the key properties of methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate?
methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate has a molecular weight of 267.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate is sourced from PubChem (CID 54942077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).