2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid

C7H9NO4S — CID 140741785

IUPAC2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid
SMILESCOC(=O)C=CC(=O)NCC(=O)S
InChIInChI=1S/C7H9NO4S/c1-12-6(10)3-2-5(9)8-4-7(11)13/h2-3H,4H2,1H3,(H,8,9)(H,11,13)
InChIKeyBIQXOMQZZULDLM-UHFFFAOYSA-N
MW203.22 g/mol
LogP-0.71
Rot. Bonds4

About 2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid

2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid (PubChem CID 140741785) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is 2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid.

Molecular Properties

Compound Name2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid
PubChem CID140741785
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid
SMILESCOC(=O)C=CC(=O)NCC(=O)S
InChIInChI=1S/C7H9NO4S/c1-12-6(10)3-2-5(9)8-4-7(11)13/h2-3H,4H2,1H3,(H,8,9)(H,11,13)
InChIKeyBIQXOMQZZULDLM-UHFFFAOYSA-N
XLogP-0.71
TPSA72.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid with MolForge

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Related Compounds

methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate
CID 44603263
CID 160615105
CID 160615105
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate
CID 162090264
4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid
CID 123323668
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 123176870
methyl (E)-4-[2-(2-aminoethylsulfanyl)ethylamino]-4-oxobut-2-enoate
CID 89434258
methyl 4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-2-enoate
CID 173062524
methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate
CID 89434305
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl (E)-4-[3-[diethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoate
CID 59083277
2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid
CID 100926423

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid?
The IUPAC name of 2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid (CID 140741785) is 2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid.
What is the SMILES notation for 2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid?
The canonical SMILES for 2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid is COC(=O)C=CC(=O)NCC(=O)S.
What is the InChIKey of 2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid?
The InChIKey is BIQXOMQZZULDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c1-12-6(10)3-2-5(9)8-4-7(11)13/h2-3H,4H2,1H3,(H,8,9)(H,11,13).
What are the key properties of 2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid?
2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid has a molecular weight of 203.22 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid is sourced from PubChem (CID 140741785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).