(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

C15H16N2O3S — CID 961990

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,N-dimethylpropanamide
SMILESC[C@@H](C(=O)N(C)C)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C15H16N2O3S/c1-10(15(18)16(2)3)17-12-8-4-6-11-7-5-9-13(14(11)12)21(17,19)20/h4-10H,1-3H3/t10-/m0/s1
InChIKeyMIJWGVCZMGXXHG-JTQLQIEISA-N
MW304.37 g/mol
LogP1.83
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,N-dimethylpropanamide

(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 (PubChem CID 961990) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 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,N-dimethylpropanamide.

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,N-dimethylpropanamide
PubChem CID961990
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
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,N-dimethylpropanamide
SMILESC[C@@H](C(=O)N(C)C)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C15H16N2O3S/c1-10(15(18)16(2)3)17-12-8-4-6-11-7-5-9-13(14(11)12)21(17,19)20/h4-10H,1-3H3/t10-/m0/s1
InChIKeyMIJWGVCZMGXXHG-JTQLQIEISA-N
XLogP1.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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,N-dimethylpropanamide?
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,N-dimethylpropanamide (CID 961990) 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,N-dimethylpropanamide.
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,N-dimethylpropanamide?
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,N-dimethylpropanamide is C[C@@H](C(=O)N(C)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,N-dimethylpropanamide?
The InChIKey is MIJWGVCZMGXXHG-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10(15(18)16(2)3)17-12-8-4-6-11-7-5-9-13(14(11)12)21(17,19)20/h4-10H,1-3H3/t10-/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,N-dimethylpropanamide?
(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 has a molecular weight of 304.37 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 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,N-dimethylpropanamide is sourced from PubChem (CID 961990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).