N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide

C20H18N2O5S — CID 3557552

IUPACN-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1OC
InChIInChI=1S/C20H18N2O5S/c1-26-16-10-9-14(11-17(16)27-2)21-19(23)12-22-15-7-3-5-13-6-4-8-18(20(13)15)28(22,24)25/h3-11H,12H2,1-2H3,(H,21,23)
InChIKeyQTPADBZZGWKMSO-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.00
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide

N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide (PubChem CID 3557552) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
PubChem CID3557552
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1OC
InChIInChI=1S/C20H18N2O5S/c1-26-16-10-9-14(11-17(16)27-2)21-19(23)12-22-15-7-3-5-13-6-4-8-18(20(13)15)28(22,24)25/h3-11H,12H2,1-2H3,(H,21,23)
InChIKeyQTPADBZZGWKMSO-UHFFFAOYSA-N
XLogP3.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide (CID 3557552) is N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide is COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
The InChIKey is QTPADBZZGWKMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-26-16-10-9-14(11-17(16)27-2)21-19(23)12-22-15-7-3-5-13-6-4-8-18(20(13)15)28(22,24)25/h3-11H,12H2,1-2H3,(H,21,23).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide has a molecular weight of 398.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide is sourced from PubChem (CID 3557552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).