2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate

C10H10NO3S- — CID 3315575

IUPAC2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate
SMILESCc1ccsc1C=CC(=O)NCC(=O)[O-]
InChIInChI=1S/C10H11NO3S/c1-7-4-5-15-8(7)2-3-9(12)11-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/p-1
InChIKeyHPZBDQJRZFAHON-UHFFFAOYSA-M
MW224.26 g/mol
LogP-0.06
Rot. Bonds4

About 2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate

2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate (PubChem CID 3315575) has the molecular formula C10H10NO3S- and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate.

Molecular Properties

Compound Name2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate
PubChem CID3315575
Molecular FormulaC10H10NO3S-
Molecular Weight224.26 g/mol
Exact Mass224.04
IUPAC Name2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate
SMILESCc1ccsc1C=CC(=O)NCC(=O)[O-]
InChIInChI=1S/C10H11NO3S/c1-7-4-5-15-8(7)2-3-9(12)11-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/p-1
InChIKeyHPZBDQJRZFAHON-UHFFFAOYSA-M
XLogP-0.06
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.06
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate?
The IUPAC name of 2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate (CID 3315575) is 2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate.
What is the SMILES notation for 2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate?
The canonical SMILES for 2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate is Cc1ccsc1C=CC(=O)NCC(=O)[O-].
What is the InChIKey of 2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate?
The InChIKey is HPZBDQJRZFAHON-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11NO3S/c1-7-4-5-15-8(7)2-3-9(12)11-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/p-1.
What are the key properties of 2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate?
2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate has a molecular weight of 224.26 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]acetate is sourced from PubChem (CID 3315575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).