N'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C26H22N2O5S — CID 5031359

IUPACN'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)c1oc2ccccc2c1CSCc1ccccc1
InChIInChI=1S/C26H22N2O5S/c29-25(23-14-31-21-12-6-7-13-22(21)32-23)27-28-26(30)24-19(18-10-4-5-11-20(18)33-24)16-34-15-17-8-2-1-3-9-17/h1-13,23H,14-16H2,(H,27,29)(H,28,30)
InChIKeyQQIVGNPXXLJJCV-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.47
Rot. Bonds6

About N'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 5031359) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is N'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID5031359
Molecular FormulaC26H22N2O5S
Molecular Weight474.54 g/mol
Exact Mass474.12
IUPAC NameN'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)c1oc2ccccc2c1CSCc1ccccc1
InChIInChI=1S/C26H22N2O5S/c29-25(23-14-31-21-12-6-7-13-22(21)32-23)27-28-26(30)24-19(18-10-4-5-11-20(18)33-24)16-34-15-17-8-2-1-3-9-17/h1-13,23H,14-16H2,(H,27,29)(H,28,30)
InChIKeyQQIVGNPXXLJJCV-UHFFFAOYSA-N
XLogP4.47
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 2451090
(3R)-N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 29446706
(3S)-N-(2-carbamoyl-1-benzofuran-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096372
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42889119
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
(3R)-N'-(2-naphthalen-1-ylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2426915
N'-(5-bromo-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55648410
N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60616088
N'-(5-methyl-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60550613
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4057986

Frequently Asked Questions

What is the IUPAC name of N'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 5031359) is N'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(NNC(=O)C1COc2ccccc2O1)c1oc2ccccc2c1CSCc1ccccc1.
What is the InChIKey of N'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is QQIVGNPXXLJJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S/c29-25(23-14-31-21-12-6-7-13-22(21)32-23)27-28-26(30)24-19(18-10-4-5-11-20(18)33-24)16-34-15-17-8-2-1-3-9-17/h1-13,23H,14-16H2,(H,27,29)(H,28,30).
What are the key properties of N'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 474.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 5031359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).