(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

C14H14N2O3S — CID 1266907

IUPAC(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
SMILESCNC(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C14H14N2O3S/c1-9(14(17)15-2)16-11-7-3-5-10-6-4-8-12(13(10)11)20(16,18)19/h3-9H,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyFDURFWOTNRZWGX-VIFPVBQESA-N
MW290.34 g/mol
LogP1.48
Rot. Bonds2

About (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

(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 (PubChem CID 1266907) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1266907
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name(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
SMILESCNC(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C14H14N2O3S/c1-9(14(17)15-2)16-11-7-3-5-10-6-4-8-12(13(10)11)20(16,18)19/h3-9H,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyFDURFWOTNRZWGX-VIFPVBQESA-N
XLogP1.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
(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
(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-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N,N-dimethylpropanamide
CID 961990
(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
(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
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
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
3-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 22868672
N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132676716
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-phenylbutan-2-yl)acetamide
CID 3456219

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is FDURFWOTNRZWGX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-9(14(17)15-2)16-11-7-3-5-10-6-4-8-12(13(10)11)20(16,18)19/h3-9H,1-2H3,(H,15,17)/t9-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 290.34 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1266907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).