N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide

C18H28N2O3S — CID 153389669

IUPACN-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide
SMILESCCS(N)(=O)=NC(=O)Cc1c(C(C)C)cc2c(c1C(C)C)COC2
InChIInChI=1S/C18H28N2O3S/c1-6-24(19,22)20-17(21)8-15-14(11(2)3)7-13-9-23-10-16(13)18(15)12(4)5/h7,11-12H,6,8-10H2,1-5H3,(H2,19,20,21,22)
InChIKeyOXOGXJOGWKIZMY-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.39
Rot. Bonds5

About N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide

N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide (PubChem CID 153389669) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide.

Molecular Properties

Compound NameN-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide
PubChem CID153389669
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide
SMILESCCS(N)(=O)=NC(=O)Cc1c(C(C)C)cc2c(c1C(C)C)COC2
InChIInChI=1S/C18H28N2O3S/c1-6-24(19,22)20-17(21)8-15-14(11(2)3)7-13-9-23-10-16(13)18(15)12(4)5/h7,11-12H,6,8-10H2,1-5H3,(H2,19,20,21,22)
InChIKeyOXOGXJOGWKIZMY-UHFFFAOYSA-N
XLogP3.39
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide?
The IUPAC name of N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide (CID 153389669) is N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide.
What is the SMILES notation for N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide?
The canonical SMILES for N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide is CCS(N)(=O)=NC(=O)Cc1c(C(C)C)cc2c(c1C(C)C)COC2.
What is the InChIKey of N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide?
The InChIKey is OXOGXJOGWKIZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-6-24(19,22)20-17(21)8-15-14(11(2)3)7-13-9-23-10-16(13)18(15)12(4)5/h7,11-12H,6,8-10H2,1-5H3,(H2,19,20,21,22).
What are the key properties of N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide?
N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide has a molecular weight of 352.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide is sourced from PubChem (CID 153389669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).