(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine

C17H23NO4S — CID 97336049

IUPAC(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine
SMILESCCOc1cccc2cc([C@@H](C)NC[C@@H]3CCS(=O)(=O)C3)oc12
InChIInChI=1S/C17H23NO4S/c1-3-21-15-6-4-5-14-9-16(22-17(14)15)12(2)18-10-13-7-8-23(19,20)11-13/h4-6,9,12-13,18H,3,7-8,10-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyXXYDWHUXPBHAKP-OLZOCXBDSA-N
MW337.44 g/mol
LogP2.92
Rot. Bonds6

About (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine

(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine (PubChem CID 97336049) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine
PubChem CID97336049
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine
SMILESCCOc1cccc2cc([C@@H](C)NC[C@@H]3CCS(=O)(=O)C3)oc12
InChIInChI=1S/C17H23NO4S/c1-3-21-15-6-4-5-14-9-16(22-17(14)15)12(2)18-10-13-7-8-23(19,20)11-13/h4-6,9,12-13,18H,3,7-8,10-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyXXYDWHUXPBHAKP-OLZOCXBDSA-N
XLogP2.92
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine with MolForge

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Related Compounds

N-(cyclohexylmethyl)-1-(7-methoxy-1-benzofuran-2-yl)ethanamine
CID 43244143
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethylamino]-2-methylpropan-2-ol
CID 175788612
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethylamino]ethanol
CID 175788600
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015116
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]piperidine-4-carboxamide
CID 119273307
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]adamantane-1-carboxamide
CID 55396253
1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[[(1R,3R)-3-hydroxycyclopentyl]methyl]urea
CID 129429535
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-4-methoxybenzamide
CID 60607084
2-[[1-(7-butoxy-1-benzofuran-2-yl)ethylamino]methyl]cyclohexan-1-ol
CID 175067207
1-amino-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]cyclohexane-1-carboxamide
CID 119273327
N-[2-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 41095730
1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915593

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine?
The IUPAC name of (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine (CID 97336049) is (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine.
What is the SMILES notation for (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine?
The canonical SMILES for (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine is CCOc1cccc2cc([C@@H](C)NC[C@@H]3CCS(=O)(=O)C3)oc12.
What is the InChIKey of (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine?
The InChIKey is XXYDWHUXPBHAKP-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-3-21-15-6-4-5-14-9-16(22-17(14)15)12(2)18-10-13-7-8-23(19,20)11-13/h4-6,9,12-13,18H,3,7-8,10-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine?
(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine has a molecular weight of 337.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine is sourced from PubChem (CID 97336049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).