N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide

C25H32N2O4S — CID 24741711

IUPACN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide
SMILESCOSN(C(=O)c1ccc2c(c1C)OC(C)C2)N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C25H32N2O4S/c1-15-11-16(2)13-20(12-15)23(28)26(25(5,6)7)27(32-30-8)24(29)21-10-9-19-14-17(3)31-22(19)18(21)4/h9-13,17H,14H2,1-8H3
InChIKeyKDKMRRCLMNGTEA-UHFFFAOYSA-N
MW456.61 g/mol
LogP5.44
Rot. Bonds4

About N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide (PubChem CID 24741711) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide
PubChem CID24741711
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide
SMILESCOSN(C(=O)c1ccc2c(c1C)OC(C)C2)N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C25H32N2O4S/c1-15-11-16(2)13-20(12-15)23(28)26(25(5,6)7)27(32-30-8)24(29)21-10-9-19-14-17(3)31-22(19)18(21)4/h9-13,17H,14H2,1-8H3
InChIKeyKDKMRRCLMNGTEA-UHFFFAOYSA-N
XLogP5.44
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide (CID 24741711) is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide is COSN(C(=O)c1ccc2c(c1C)OC(C)C2)N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide?
The InChIKey is KDKMRRCLMNGTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-15-11-16(2)13-20(12-15)23(28)26(25(5,6)7)27(32-30-8)24(29)21-10-9-19-14-17(3)31-22(19)18(21)4/h9-13,17H,14H2,1-8H3.
What are the key properties of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide?
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide has a molecular weight of 456.61 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide is sourced from PubChem (CID 24741711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).