1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

C19H19NO5S — CID 8766105

IUPAC1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO5S/c1-12(2)20-18(21)10-26-17-6-4-3-5-14(17)19(22)25-13-7-8-15-16(9-13)24-11-23-15/h3-9,12H,10-11H2,1-2H3,(H,20,21)
InChIKeyQVMVECWLYUQKMD-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.25
Rot. Bonds6

About 1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (PubChem CID 8766105) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
PubChem CID8766105
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO5S/c1-12(2)20-18(21)10-26-17-6-4-3-5-14(17)19(22)25-13-7-8-15-16(9-13)24-11-23-15/h3-9,12H,10-11H2,1-2H3,(H,20,21)
InChIKeyQVMVECWLYUQKMD-UHFFFAOYSA-N
XLogP3.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494037
1,3-benzodioxol-5-yl 2-benzylbenzoate
CID 7913534
N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide
CID 120506749
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 40943389
(4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605434
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639782
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
(1-anilino-1-oxopropan-2-yl) 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 18076138
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51177619
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605404
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 16507428

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (CID 8766105) is 1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is CC(C)NC(=O)CSc1ccccc1C(=O)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The InChIKey is QVMVECWLYUQKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-12(2)20-18(21)10-26-17-6-4-3-5-14(17)19(22)25-13-7-8-15-16(9-13)24-11-23-15/h3-9,12H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate has a molecular weight of 373.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is sourced from PubChem (CID 8766105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).