[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate

C12H15NO5S2 — CID 16524117

IUPAC[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCC1(NC(=O)COC(=O)c2cccs2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO5S2/c1-12(4-6-20(16,17)8-12)13-10(14)7-18-11(15)9-3-2-5-19-9/h2-3,5H,4,6-8H2,1H3,(H,13,14)
InChIKeyVCYMQLFBOMZNMF-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.60
Rot. Bonds4

About [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate

[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 16524117) has the molecular formula C12H15NO5S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID16524117
Molecular FormulaC12H15NO5S2
Molecular Weight317.39 g/mol
Exact Mass317.04
IUPAC Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCC1(NC(=O)COC(=O)c2cccs2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO5S2/c1-12(4-6-20(16,17)8-12)13-10(14)7-18-11(15)9-3-2-5-19-9/h2-3,5H,4,6-8H2,1H3,(H,13,14)
InChIKeyVCYMQLFBOMZNMF-UHFFFAOYSA-N
XLogP0.60
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 43020376
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648079
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838135
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7780940
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16527916
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956385
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 16525518
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771100
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580606
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604101
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708036

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate (CID 16524117) is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate is CC1(NC(=O)COC(=O)c2cccs2)CCS(=O)(=O)C1.
What is the InChIKey of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is VCYMQLFBOMZNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S2/c1-12(4-6-20(16,17)8-12)13-10(14)7-18-11(15)9-3-2-5-19-9/h2-3,5H,4,6-8H2,1H3,(H,13,14).
What are the key properties of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate?
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 16524117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).