2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide

C21H17FN2O3S2 — CID 17493658

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C21H17FN2O3S2/c22-15-7-3-6-14-16(10-11-28-21(14)15)23-19(25)12-24-17-8-1-4-13-5-2-9-18(20(13)17)29(24,26)27/h1-9,16H,10-12H2,(H,23,25)
InChIKeyZBFAHWRBYYOZDV-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.84
Rot. Bonds3

About 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide (PubChem CID 17493658) has the molecular formula C21H17FN2O3S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
PubChem CID17493658
Molecular FormulaC21H17FN2O3S2
Molecular Weight428.51 g/mol
Exact Mass428.07
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C21H17FN2O3S2/c22-15-7-3-6-14-16(10-11-28-21(14)15)23-19(25)12-24-17-8-1-4-13-5-2-9-18(20(13)17)29(24,26)27/h1-9,16H,10-12H2,(H,23,25)
InChIKeyZBFAHWRBYYOZDV-UHFFFAOYSA-N
XLogP3.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide with MolForge

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Related Compounds

N-cycloheptyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 2446124
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-naphthalen-1-ylacetamide
CID 25401650
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 55322251
cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675530
2-(4-chlorophenyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 17484447
2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 26008038
N-(2-amino-2-methylpropyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride
CID 119627907
4-(diethylamino)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 25393472
N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17394546
4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide
CID 25417435

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide (CID 17493658) is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC1CCSc2c(F)cccc21.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The InChIKey is ZBFAHWRBYYOZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S2/c22-15-7-3-6-14-16(10-11-28-21(14)15)23-19(25)12-24-17-8-1-4-13-5-2-9-18(20(13)17)29(24,26)27/h1-9,16H,10-12H2,(H,23,25).
What are the key properties of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide has a molecular weight of 428.51 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide is sourced from PubChem (CID 17493658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).