[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

C19H23NO6S — CID 7755716

IUPAC[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)c2cc1C
InChIInChI=1S/C19H23NO6S/c1-12-6-15-14(9-25-16(15)7-13(12)2)8-18(22)26-10-17(21)20-19(3)4-5-27(23,24)11-19/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,20,21)/t19-/m0/s1
InChIKeySMNMZGGMDVVZKH-IBGZPJMESA-N
MW393.46 g/mol
LogP1.83
Rot. Bonds5

About [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7755716) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7755716
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)c2cc1C
InChIInChI=1S/C19H23NO6S/c1-12-6-15-14(9-25-16(15)7-13(12)2)8-18(22)26-10-17(21)20-19(3)4-5-27(23,24)11-19/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,20,21)/t19-/m0/s1
InChIKeySMNMZGGMDVVZKH-IBGZPJMESA-N
XLogP1.83
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013607
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616439
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251818
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251943
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 42899513
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 41069551
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7252001
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7252037
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 18268873
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16527916
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251987
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7570596

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (CID 7755716) is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is Cc1cc2occ(CC(=O)OCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)c2cc1C.
What is the InChIKey of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is SMNMZGGMDVVZKH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23NO6S/c1-12-6-15-14(9-25-16(15)7-13(12)2)8-18(22)26-10-17(21)20-19(3)4-5-27(23,24)11-19/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,20,21)/t19-/m0/s1.
What are the key properties of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 393.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7755716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).