N-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide

C23H16F2N2O3S2 — CID 55888136

IUPACN-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N(Cc1cccs1)c1ccc(F)cc1F
InChIInChI=1S/C23H16F2N2O3S2/c24-16-9-10-19(18(25)12-16)26(13-17-6-3-11-31-17)22(28)14-27-20-7-1-4-15-5-2-8-21(23(15)20)32(27,29)30/h1-12H,13-14H2
InChIKeyLVESJBGTUGRYSB-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.92
Rot. Bonds5

About N-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide

N-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide (PubChem CID 55888136) has the molecular formula C23H16F2N2O3S2 and a molecular weight of 470.52 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide
PubChem CID55888136
Molecular FormulaC23H16F2N2O3S2
Molecular Weight470.52 g/mol
Exact Mass470.06
IUPAC NameN-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N(Cc1cccs1)c1ccc(F)cc1F
InChIInChI=1S/C23H16F2N2O3S2/c24-16-9-10-19(18(25)12-16)26(13-17-6-3-11-31-17)22(28)14-27-20-7-1-4-15-5-2-8-21(23(15)20)32(27,29)30/h1-12H,13-14H2
InChIKeyLVESJBGTUGRYSB-UHFFFAOYSA-N
XLogP4.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 55732720
N-(2,4-difluorophenyl)-2-(4-oxo-1,3-thiazolidin-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 75526110
N-[(4-chlorophenyl)methyl]-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-methylacetamide
CID 31988321
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 707076
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-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119552052
N-(2,4-difluorophenyl)-1-(naphthalene-1-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 55887114
(3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 96543522
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86954644
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 166351857
N-(2,4-difluorophenyl)-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide
CID 55886990
4-(difluoromethylsulfonyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60533915
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]-propan-2-ylamino]propanoic acid
CID 119206930

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide (CID 55888136) is N-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N(Cc1cccs1)c1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide?
The InChIKey is LVESJBGTUGRYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O3S2/c24-16-9-10-19(18(25)12-16)26(13-17-6-3-11-31-17)22(28)14-27-20-7-1-4-15-5-2-8-21(23(15)20)32(27,29)30/h1-12H,13-14H2.
What are the key properties of N-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide?
N-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide has a molecular weight of 470.52 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-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-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 55888136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).