(1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine

C18H25NO3S — CID 97336054

IUPAC(1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine
SMILESCCc1c([C@H](C)NC[C@@H]2CCS(=O)(=O)C2)oc2ccc(C)cc12
InChIInChI=1S/C18H25NO3S/c1-4-15-16-9-12(2)5-6-17(16)22-18(15)13(3)19-10-14-7-8-23(20,21)11-14/h5-6,9,13-14,19H,4,7-8,10-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyIFHQMAQLBBQILA-KBPBESRZSA-N
MW335.47 g/mol
LogP3.39
Rot. Bonds5

About (1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine

(1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine (PubChem CID 97336054) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is (1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine
PubChem CID97336054
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name(1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine
SMILESCCc1c([C@H](C)NC[C@@H]2CCS(=O)(=O)C2)oc2ccc(C)cc12
InChIInChI=1S/C18H25NO3S/c1-4-15-16-9-12(2)5-6-17(16)22-18(15)13(3)19-10-14-7-8-23(20,21)11-14/h5-6,9,13-14,19H,4,7-8,10-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyIFHQMAQLBBQILA-KBPBESRZSA-N
XLogP3.39
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915593
N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 61057423
1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915725
(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine
CID 97336049
1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine
CID 60732674
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 61127648
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 94020732
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
CID 94020756
N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
CID 54915595
1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
CID 105120200
N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethylthiophene-2-sulfonamide
CID 47304567
N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine
CID 61057538

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine?
The IUPAC name of (1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine (CID 97336054) is (1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine.
What is the SMILES notation for (1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine?
The canonical SMILES for (1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine is CCc1c([C@H](C)NC[C@@H]2CCS(=O)(=O)C2)oc2ccc(C)cc12.
What is the InChIKey of (1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine?
The InChIKey is IFHQMAQLBBQILA-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-4-15-16-9-12(2)5-6-17(16)22-18(15)13(3)19-10-14-7-8-23(20,21)11-14/h5-6,9,13-14,19H,4,7-8,10-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine?
(1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine has a molecular weight of 335.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine is sourced from PubChem (CID 97336054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).