1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone

C16H22N2O4S2 — CID 95782754

IUPAC1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone
SMILESCN(C)c1ccc2c(c1)OCCN2C(=O)CS[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O4S2/c1-17(2)12-3-4-14-15(9-12)22-7-6-18(14)16(19)10-23-13-5-8-24(20,21)11-13/h3-4,9,13H,5-8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyVFAVTFSJSNZQPO-CYBMUJFWSA-N
MW370.50 g/mol
LogP1.40
Rot. Bonds4

About 1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone

1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone (PubChem CID 95782754) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone
PubChem CID95782754
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC Name1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone
SMILESCN(C)c1ccc2c(c1)OCCN2C(=O)CS[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O4S2/c1-17(2)12-3-4-14-15(9-12)22-7-6-18(14)16(19)10-23-13-5-8-24(20,21)11-13/h3-4,9,13H,5-8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyVFAVTFSJSNZQPO-CYBMUJFWSA-N
XLogP1.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone
CID 95782755
N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide
CID 52530451
cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone
CID 95782757
2-(1,1-dioxothiolan-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 60667109
4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 42553533
1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone
CID 95572289
N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9042669
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668215
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
CID 94806870
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9207349
2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461209
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone?
The IUPAC name of 1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone (CID 95782754) is 1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone.
What is the SMILES notation for 1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone?
The canonical SMILES for 1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone is CN(C)c1ccc2c(c1)OCCN2C(=O)CS[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone?
The InChIKey is VFAVTFSJSNZQPO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-17(2)12-3-4-14-15(9-12)22-7-6-18(14)16(19)10-23-13-5-8-24(20,21)11-13/h3-4,9,13H,5-8,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone?
1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone has a molecular weight of 370.50 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone is sourced from PubChem (CID 95782754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).