2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid

C12H13NO4S — CID 166317743

IUPAC2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)/C=C/c2ccco2)CSC1
InChIInChI=1S/C12H13NO4S/c14-10(4-3-9-2-1-5-17-9)13-12(6-11(15)16)7-18-8-12/h1-5H,6-8H2,(H,13,14)(H,15,16)/b4-3+
InChIKeyFBRZHOHJNOBIPJ-ONEGZZNKSA-N
MW267.31 g/mol
LogP1.37
Rot. Bonds5

About 2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid

2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid (PubChem CID 166317743) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid
PubChem CID166317743
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)/C=C/c2ccco2)CSC1
InChIInChI=1S/C12H13NO4S/c14-10(4-3-9-2-1-5-17-9)13-12(6-11(15)16)7-18-8-12/h1-5H,6-8H2,(H,13,14)(H,15,16)/b4-3+
InChIKeyFBRZHOHJNOBIPJ-ONEGZZNKSA-N
XLogP1.37
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945736
(E)-3-(furan-2-yl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 62517867
3-(furan-2-yl)-N-[[4-[3-(furan-2-yl)prop-2-enoylamino]oxan-4-yl]methyl]prop-2-enamide
CID 72692640
(E)-3-(furan-2-yl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]prop-2-enamide
CID 97414557
(E)-3-(furan-2-yl)-N-(1-phenylcyclobutyl)prop-2-enamide
CID 51273013
(E)-3-(furan-2-yl)-N-(hydroxymethyl)prop-2-enamide
CID 131239465
(E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 18155683
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 62033778
(E)-N-cyclopropyl-3-(furan-2-yl)prop-2-enamide
CID 963880
1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 143504725

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid?
The IUPAC name of 2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid (CID 166317743) is 2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid?
The canonical SMILES for 2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid is O=C(O)CC1(NC(=O)/C=C/c2ccco2)CSC1.
What is the InChIKey of 2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid?
The InChIKey is FBRZHOHJNOBIPJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13NO4S/c14-10(4-3-9-2-1-5-17-9)13-12(6-11(15)16)7-18-8-12/h1-5H,6-8H2,(H,13,14)(H,15,16)/b4-3+.
What are the key properties of 2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid?
2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid has a molecular weight of 267.31 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid is sourced from PubChem (CID 166317743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).