2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid

C14H21NO4S2 — CID 65059109

IUPAC2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid
SMILESCCc1ccc(C(C)N(CC(=O)O)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C14H21NO4S2/c1-3-12-4-5-13(20-12)10(2)15(8-14(16)17)11-6-7-21(18,19)9-11/h4-5,10-11H,3,6-9H2,1-2H3,(H,16,17)
InChIKeyVORLLQPMYNXMKO-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.95
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid (PubChem CID 65059109) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid
PubChem CID65059109
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid
SMILESCCc1ccc(C(C)N(CC(=O)O)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C14H21NO4S2/c1-3-12-4-5-13(20-12)10(2)15(8-14(16)17)11-6-7-21(18,19)9-11/h4-5,10-11H,3,6-9H2,1-2H3,(H,16,17)
InChIKeyVORLLQPMYNXMKO-UHFFFAOYSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid
CID 65059154
2-[(1,1-dioxothiolan-3-yl)-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65059300
3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide
CID 64903950
2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid
CID 60839549
2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
CID 20986140
2-[(1,1-dioxothiolan-3-yl)-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid
CID 60840065
2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid
CID 65059686
5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid
CID 20990725
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
2-[(1,1-dioxothiolan-3-yl)-ethylsulfonylamino]acetic acid
CID 60675324
2-[(1,1-dioxothiolan-3-yl)-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 60838538

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid (CID 65059109) is 2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid is CCc1ccc(C(C)N(CC(=O)O)C2CCS(=O)(=O)C2)s1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid?
The InChIKey is VORLLQPMYNXMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-3-12-4-5-13(20-12)10(2)15(8-14(16)17)11-6-7-21(18,19)9-11/h4-5,10-11H,3,6-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid has a molecular weight of 331.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 65059109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).