N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine

C16H23NO3S — CID 71976352

IUPACN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine
SMILESCN(CCc1ccc2c(c1)CCO2)C1CCS(=O)(=O)CC1
InChIInChI=1S/C16H23NO3S/c1-17(15-6-10-21(18,19)11-7-15)8-4-13-2-3-16-14(12-13)5-9-20-16/h2-3,12,15H,4-11H2,1H3
InChIKeyUFBKGQCEMZPSFJ-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.67
Rot. Bonds4

About N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine

N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine (PubChem CID 71976352) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine
PubChem CID71976352
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine
SMILESCN(CCc1ccc2c(c1)CCO2)C1CCS(=O)(=O)CC1
InChIInChI=1S/C16H23NO3S/c1-17(15-6-10-21(18,19)11-7-15)8-4-13-2-3-16-14(12-13)5-9-20-16/h2-3,12,15H,4-11H2,1H3
InChIKeyUFBKGQCEMZPSFJ-UHFFFAOYSA-N
XLogP1.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine (CID 71976352) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine is CN(CCc1ccc2c(c1)CCO2)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine?
The InChIKey is UFBKGQCEMZPSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-17(15-6-10-21(18,19)11-7-15)8-4-13-2-3-16-14(12-13)5-9-20-16/h2-3,12,15H,4-11H2,1H3.
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine?
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine has a molecular weight of 309.43 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine is sourced from PubChem (CID 71976352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).