N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide

C17H22N2O5S — CID 55394465

IUPACN-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide
SMILESCOc1ccc2oc(C(=O)N(C3CCS(=O)(=O)C3)N(C)C)c(C)c2c1
InChIInChI=1S/C17H22N2O5S/c1-11-14-9-13(23-4)5-6-15(14)24-16(11)17(20)19(18(2)3)12-7-8-25(21,22)10-12/h5-6,9,12H,7-8,10H2,1-4H3
InChIKeySFNZWIZTGHKGAQ-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.86
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide

N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide (PubChem CID 55394465) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide
PubChem CID55394465
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide
SMILESCOc1ccc2oc(C(=O)N(C3CCS(=O)(=O)C3)N(C)C)c(C)c2c1
InChIInChI=1S/C17H22N2O5S/c1-11-14-9-13(23-4)5-6-15(14)24-16(11)17(20)19(18(2)3)12-7-8-25(21,22)10-12/h5-6,9,12H,7-8,10H2,1-4H3
InChIKeySFNZWIZTGHKGAQ-UHFFFAOYSA-N
XLogP1.86
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
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-[(3R)-1,1-dioxothiolan-3-yl]-5-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 9344385
N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 30826414
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 94020732
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2964640
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 27316511
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 40643480
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 40607199
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 40643298
2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 119211405
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955
5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 55488103
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498821

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide (CID 55394465) is N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide is COc1ccc2oc(C(=O)N(C3CCS(=O)(=O)C3)N(C)C)c(C)c2c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide?
The InChIKey is SFNZWIZTGHKGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-11-14-9-13(23-4)5-6-15(14)24-16(11)17(20)19(18(2)3)12-7-8-25(21,22)10-12/h5-6,9,12H,7-8,10H2,1-4H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide?
N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide has a molecular weight of 366.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 55394465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).