2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid

C12H15NO6S2 — CID 81116813

IUPAC2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid
SMILESCOc1ccsc1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO6S2/c1-19-9-2-4-20-11(9)12(16)13(6-10(14)15)8-3-5-21(17,18)7-8/h2,4,8H,3,5-7H2,1H3,(H,14,15)
InChIKeyOKWWABMMYYFZTJ-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.47
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid (PubChem CID 81116813) has the molecular formula C12H15NO6S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid
PubChem CID81116813
Molecular FormulaC12H15NO6S2
Molecular Weight333.39 g/mol
Exact Mass333.03
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid
SMILESCOc1ccsc1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO6S2/c1-19-9-2-4-20-11(9)12(16)13(6-10(14)15)8-3-5-21(17,18)7-8/h2,4,8H,3,5-7H2,1H3,(H,14,15)
InChIKeyOKWWABMMYYFZTJ-UHFFFAOYSA-N
XLogP0.47
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(2-hydroxybenzoyl)amino]acetic acid
CID 60845205
2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid
CID 60843825
N-(2-cyanoethyl)-N-cyclopropyl-3-methoxythiophene-2-carboxamide
CID 78998920
2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid
CID 60845900
2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61213682
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 27309141
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid
CID 60845563
2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid
CID 60845562
N-(2-bromoethyl)-N-cyclohexyl-3-methoxythiophene-2-carboxamide
CID 81129770
2-[(1,1-dioxothiolan-3-yl)-(5-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 60843992
2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid
CID 60845907
2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 129360384

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid (CID 81116813) is 2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid is COc1ccsc1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid?
The InChIKey is OKWWABMMYYFZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S2/c1-19-9-2-4-20-11(9)12(16)13(6-10(14)15)8-3-5-21(17,18)7-8/h2,4,8H,3,5-7H2,1H3,(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid has a molecular weight of 333.39 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 81116813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).