[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate

C19H19NO5S — CID 71938090

IUPAC[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate
SMILESCS(=O)c1ccc(C(=O)OCC(=O)NCC2Cc3ccccc3O2)cc1
InChIInChI=1S/C19H19NO5S/c1-26(23)16-8-6-13(7-9-16)19(22)24-12-18(21)20-11-15-10-14-4-2-3-5-17(14)25-15/h2-9,15H,10-12H2,1H3,(H,20,21)
InChIKeyWPIAMWMKTKSKTG-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.70
Rot. Bonds6

About [2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate

[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate (PubChem CID 71938090) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is [2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate
PubChem CID71938090
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate
SMILESCS(=O)c1ccc(C(=O)OCC(=O)NCC2Cc3ccccc3O2)cc1
InChIInChI=1S/C19H19NO5S/c1-26(23)16-8-6-13(7-9-16)19(22)24-12-18(21)20-11-15-10-14-4-2-3-5-17(14)25-15/h2-9,15H,10-12H2,1H3,(H,20,21)
InChIKeyWPIAMWMKTKSKTG-UHFFFAOYSA-N
XLogP1.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7432771
[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate
CID 94391585
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7433992
3-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethoxy]benzamide
CID 94648224
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-hydroxypentanamide
CID 79192348
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986679
5-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanamide
CID 82012136
ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate
CID 62234991
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3,3-diphenylpropanamide
CID 55613114
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate
CID 55368101
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)prop-2-enamide
CID 61003696

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate?
The IUPAC name of [2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate (CID 71938090) is [2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate?
The canonical SMILES for [2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate is CS(=O)c1ccc(C(=O)OCC(=O)NCC2Cc3ccccc3O2)cc1.
What is the InChIKey of [2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate?
The InChIKey is WPIAMWMKTKSKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-26(23)16-8-6-13(7-9-16)19(22)24-12-18(21)20-11-15-10-14-4-2-3-5-17(14)25-15/h2-9,15H,10-12H2,1H3,(H,20,21).
What are the key properties of [2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate?
[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate has a molecular weight of 373.43 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl] 4-methylsulfinylbenzoate is sourced from PubChem (CID 71938090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).