1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone

C17H18N2O4S — CID 96568702

IUPAC1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone
SMILESCc1ccc([C@H]2CSCCN2C(=O)Cc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C17H18N2O4S/c1-12-6-7-16(23-12)15-11-24-9-8-18(15)17(20)10-13-4-2-3-5-14(13)19(21)22/h2-7,15H,8-11H2,1H3/t15-/m1/s1
InChIKeyPDZIIERMFHTXTK-OAHLLOKOSA-N
MW346.41 g/mol
LogP3.36
Rot. Bonds4

About 1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone

1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 96568702) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone
PubChem CID96568702
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone
SMILESCc1ccc([C@H]2CSCCN2C(=O)Cc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C17H18N2O4S/c1-12-6-7-16(23-12)15-11-24-9-8-18(15)17(20)10-13-4-2-3-5-14(13)19(21)22/h2-7,15H,8-11H2,1H3/t15-/m1/s1
InChIKeyPDZIIERMFHTXTK-OAHLLOKOSA-N
XLogP3.36
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-ethyl-3-(5-methylfuran-2-yl)thiomorpholine-4-carboxamide
CID 96517564
N-[2-[[3-(5-methylfuran-2-yl)thiomorpholin-4-yl]methyl]phenyl]acetamide
CID 84593620
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 42919758
1-(5-methylfuran-2-yl)-2-(2-nitrophenyl)ethanone
CID 61055874
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 876656
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 43421559
1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 60743184
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 103900487
(2S)-2-(5-methylfuran-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 125130143
2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66442950
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 47063496

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone (CID 96568702) is 1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone is Cc1ccc([C@H]2CSCCN2C(=O)Cc2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is PDZIIERMFHTXTK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-6-7-16(23-12)15-11-24-9-8-18(15)17(20)10-13-4-2-3-5-14(13)19(21)22/h2-7,15H,8-11H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone?
1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 346.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(5-methylfuran-2-yl)thiomorpholin-4-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 96568702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).