N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide

C16H18N2O5S2 — CID 9297424

IUPACN'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)CS[C@@H]2CCS(=O)(=O)C2)oc2ccccc12
InChIInChI=1S/C16H18N2O5S2/c1-10-12-4-2-3-5-13(12)23-15(10)16(20)18-17-14(19)8-24-11-6-7-25(21,22)9-11/h2-5,11H,6-9H2,1H3,(H,17,19)(H,18,20)/t11-/m1/s1
InChIKeyJNWHWHLSQXMHRE-LLVKDONJSA-N
MW382.46 g/mol
LogP1.42
Rot. Bonds4

About N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide

N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide (PubChem CID 9297424) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide
PubChem CID9297424
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC NameN'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)CS[C@@H]2CCS(=O)(=O)C2)oc2ccccc12
InChIInChI=1S/C16H18N2O5S2/c1-10-12-4-2-3-5-13(12)23-15(10)16(20)18-17-14(19)8-24-11-6-7-25(21,22)9-11/h2-5,11H,6-9H2,1H3,(H,17,19)(H,18,20)/t11-/m1/s1
InChIKeyJNWHWHLSQXMHRE-LLVKDONJSA-N
XLogP1.42
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.42
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

5-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 8939920
5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 8939922
N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 18558149
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 55395187
3-methyl-N'-[2-(2-oxo-1-pyridinyl)acetyl]-1-benzofuran-2-carbohydrazide
CID 51177211
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 8530107
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 51194484
N'-[2-(4-fluorophenyl)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 26927325
3-methyl-N'-[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1-benzofuran-2-carbohydrazide
CID 46652794
3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide
CID 55789166
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739012
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide
CID 94186594

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The IUPAC name of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide (CID 9297424) is N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide is Cc1c(C(=O)NNC(=O)CS[C@@H]2CCS(=O)(=O)C2)oc2ccccc12.
What is the InChIKey of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The InChIKey is JNWHWHLSQXMHRE-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-10-12-4-2-3-5-13(12)23-15(10)16(20)18-17-14(19)8-24-11-6-7-25(21,22)9-11/h2-5,11H,6-9H2,1H3,(H,17,19)(H,18,20)/t11-/m1/s1.
What are the key properties of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide?
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide has a molecular weight of 382.46 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 9297424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).