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-prop-2-enylpropanamide

C16H16N2O3S — CID 6484066

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C16H16N2O3S/c1-3-10-17-16(19)11(2)18-13-8-4-6-12-7-5-9-14(15(12)13)22(18,20)21/h3-9,11H,1,10H2,2H3,(H,17,19)
InChIKeyMWKNOTJEJNJZND-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.04
Rot. Bonds4

About 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-prop-2-enylpropanamide

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-prop-2-enylpropanamide (PubChem CID 6484066) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 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-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-prop-2-enylpropanamide
PubChem CID6484066
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C16H16N2O3S/c1-3-10-17-16(19)11(2)18-13-8-4-6-12-7-5-9-14(15(12)13)22(18,20)21/h3-9,11H,1,10H2,2H3,(H,17,19)
InChIKeyMWKNOTJEJNJZND-UHFFFAOYSA-N
XLogP2.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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-prop-2-enylpropanamide?
The IUPAC name of 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-prop-2-enylpropanamide (CID 6484066) is 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-prop-2-enylpropanamide.
What is the SMILES notation for 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-prop-2-enylpropanamide?
The canonical SMILES for 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-prop-2-enylpropanamide is C=CCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of 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-prop-2-enylpropanamide?
The InChIKey is MWKNOTJEJNJZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-3-10-17-16(19)11(2)18-13-8-4-6-12-7-5-9-14(15(12)13)22(18,20)21/h3-9,11H,1,10H2,2H3,(H,17,19).
What are the key properties of 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-prop-2-enylpropanamide?
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-prop-2-enylpropanamide has a molecular weight of 316.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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-prop-2-enylpropanamide is sourced from PubChem (CID 6484066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).