2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide

C18H16N2O3S2 — CID 18085277

IUPAC2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide
SMILESCC(NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1cccs1
InChIInChI=1S/C18H16N2O3S2/c1-12(15-8-4-10-24-15)19-17(21)11-20-14-7-2-5-13-6-3-9-16(18(13)14)25(20,22)23/h2-10,12H,11H2,1H3,(H,19,21)
InChIKeyPYNAEGJIWUMQLV-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.29
Rot. Bonds4

About 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide

2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide (PubChem CID 18085277) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide
PubChem CID18085277
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Name2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide
SMILESCC(NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1cccs1
InChIInChI=1S/C18H16N2O3S2/c1-12(15-8-4-10-24-15)19-17(21)11-20-14-7-2-5-13-6-3-9-16(18(13)14)25(20,22)23/h2-10,12H,11H2,1H3,(H,19,21)
InChIKeyPYNAEGJIWUMQLV-UHFFFAOYSA-N
XLogP3.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide with MolForge

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Related Compounds

N-[(1S)-1-(2,4-dichlorophenyl)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)acetamide
CID 26783572
N-[1-(3-acetamidophenyl)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)acetamide
CID 55581776
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-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 8514899
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
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-[(2S)-2-phenylpropyl]acetamide
CID 9456944
N-(2-butan-2-ylphenyl)-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 4809449
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
N-(2-amino-2-ethylbutyl)-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 119641534
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-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 26661627
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 1016562
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-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26210191
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-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]acetamide
CID 55340324

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide (CID 18085277) is 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide is CC(NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1cccs1.
What is the InChIKey of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide?
The InChIKey is PYNAEGJIWUMQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-12(15-8-4-10-24-15)19-17(21)11-20-14-7-2-5-13-6-3-9-16(18(13)14)25(20,22)23/h2-10,12H,11H2,1H3,(H,19,21).
What are the key properties of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide?
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide has a molecular weight of 372.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 18085277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).