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-(2-methoxyphenyl)propanamide

C20H18N2O4S — CID 2962861

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-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C20H18N2O4S/c1-13(20(23)21-15-9-3-4-11-17(15)26-2)22-16-10-5-7-14-8-6-12-18(19(14)16)27(22,24)25/h3-13H,1-2H3,(H,21,23)
InChIKeyAAIQLSKAJJAQJB-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.38
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-(2-methoxyphenyl)propanamide

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-(2-methoxyphenyl)propanamide (PubChem CID 2962861) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 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-(2-methoxyphenyl)propanamide.

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-(2-methoxyphenyl)propanamide
PubChem CID2962861
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
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-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C20H18N2O4S/c1-13(20(23)21-15-9-3-4-11-17(15)26-2)22-16-10-5-7-14-8-6-12-18(19(14)16)27(22,24)25/h3-13H,1-2H3,(H,21,23)
InChIKeyAAIQLSKAJJAQJB-UHFFFAOYSA-N
XLogP3.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.38
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-(2-methoxyphenyl)propanamide with MolForge

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Related Compounds

(2R)-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-(3-methoxyphenyl)propanamide
CID 31521272
N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
CID 18096901
(2S)-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-methylpropanamide
CID 1266907
(2R)-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)-1-phenylethyl]propanamide
CID 7263217
(2S)-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-methylpropyl)propanamide
CID 7343419
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 2787226
(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
(2R)-2-chloro-N-(2-methoxyphenyl)propanamide
CID 2490730
N-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22588579
2-hydroxy-3-(2-methoxyanilino)-N-(2-methoxyphenyl)butanamide
CID 134349346
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
(2R)-2-(4-methoxyphenoxy)-N-(2-methoxyphenyl)propanamide
CID 925101

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-(2-methoxyphenyl)propanamide?
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-(2-methoxyphenyl)propanamide (CID 2962861) 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-(2-methoxyphenyl)propanamide.
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-(2-methoxyphenyl)propanamide?
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-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O.
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-(2-methoxyphenyl)propanamide?
The InChIKey is AAIQLSKAJJAQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-13(20(23)21-15-9-3-4-11-17(15)26-2)22-16-10-5-7-14-8-6-12-18(19(14)16)27(22,24)25/h3-13H,1-2H3,(H,21,23).
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-(2-methoxyphenyl)propanamide?
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-(2-methoxyphenyl)propanamide has a molecular weight of 382.44 g/mol, XLogP of 3.38, 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-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 2962861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).