(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

C20H18N2O4S — CID 31521272

IUPAC(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
SMILESCOc1cccc(NC(=O)[C@@H](C)N2c3cccc4cccc(c34)S2(=O)=O)c1
InChIInChI=1S/C20H18N2O4S/c1-13(20(23)21-15-8-5-9-16(12-15)26-2)22-17-10-3-6-14-7-4-11-18(19(14)17)27(22,24)25/h3-13H,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyMLKIEUDDXDPNLJ-CYBMUJFWSA-N
MW382.44 g/mol
LogP3.38
Rot. Bonds4

About (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

(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 (PubChem CID 31521272) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID31521272
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name(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
SMILESCOc1cccc(NC(=O)[C@@H](C)N2c3cccc4cccc(c34)S2(=O)=O)c1
InChIInChI=1S/C20H18N2O4S/c1-13(20(23)21-15-8-5-9-16(12-15)26-2)22-17-10-3-6-14-7-4-11-18(19(14)17)27(22,24)25/h3-13H,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyMLKIEUDDXDPNLJ-CYBMUJFWSA-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 (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 with MolForge

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Related Compounds

(2R)-N-(3-acetamidophenyl)-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 7423672
N-(3,4-dimethoxyphenyl)-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 2973325
(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
(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
(2S)-N-cyclohexyl-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 1289640
(2S)-N-[(2S)-butan-2-yl]-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 961781
2-hydroxy-N-(3-methoxyphenyl)propanamide
CID 82125804
(2S)-2-chloro-N-(3-methoxyphenyl)propanamide
CID 6591303
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxyphenyl)propanamide
CID 679819
(2S)-N-(3-acetamidophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7600911
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-dichloro-N-(3-methoxyphenyl)acetamide
CID 5097021

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(NC(=O)[C@@H](C)N2c3cccc4cccc(c34)S2(=O)=O)c1.
What is the InChIKey of (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?
The InChIKey is MLKIEUDDXDPNLJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-13(20(23)21-15-8-5-9-16(12-15)26-2)22-17-10-3-6-14-7-4-11-18(19(14)17)27(22,24)25/h3-13H,1-2H3,(H,21,23)/t13-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 31521272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).