(Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid

C10H15NO4S — CID 103255036

IUPAC(Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNC1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H15NO4S/c1-2-8(10(12)13)3-5-11-9-4-6-16(14,15)7-9/h3-4,6,9,11H,2,5,7H2,1H3,(H,12,13)/b8-3-
InChIKeySEGHXXBJLAXCJG-BAQGIRSFSA-N
MW245.30 g/mol
LogP0.31
Rot. Bonds5

About (Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid

(Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid (PubChem CID 103255036) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is (Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid
PubChem CID103255036
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name(Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNC1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H15NO4S/c1-2-8(10(12)13)3-5-11-9-4-6-16(14,15)7-9/h3-4,6,9,11H,2,5,7H2,1H3,(H,12,13)/b8-3-
InChIKeySEGHXXBJLAXCJG-BAQGIRSFSA-N
XLogP0.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.31
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

4-[(1,1-Dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77099112
4-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-ethylbut-2-enoic acid
CID 77101199
4-[(1,1-Dioxothiolan-3-yl)amino]-2-methylbut-2-enoic acid
CID 103231370
4-[(1,1-Dioxothiolan-3-yl)amino]-2-ethylbut-2-enoic acid
CID 103231391
4-[(1,1-Dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid
CID 103239269
2-Methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
CID 103240229
2-Ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
CID 103240253
2-Ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid
CID 103242059
4-[(1,1-Dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid
CID 103242597
2-Ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid
CID 103245058
4-[(1,1-Dioxothian-3-yl)amino]-2-ethylbut-2-enoic acid
CID 103251409
(Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid
CID 103252852

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid (CID 103255036) is (Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid is CC/C(=C/CNC1C=CS(=O)(=O)C1)C(=O)O.
What is the InChIKey of (Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is SEGHXXBJLAXCJG-BAQGIRSFSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-2-8(10(12)13)3-5-11-9-4-6-16(14,15)7-9/h3-4,6,9,11H,2,5,7H2,1H3,(H,12,13)/b8-3-.
What are the key properties of (Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid?
(Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 245.30 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103255036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).