2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide

C20H21N5O3S2 — CID 53199336

IUPAC2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2nc3n(CC(C)C)c(=O)c4sccc4n3c2=O)c1
InChIInChI=1S/C20H21N5O3S2/c1-12(2)10-23-18(27)17-15(7-8-30-17)25-19(23)22-24(20(25)28)11-16(26)21-13-5-4-6-14(9-13)29-3/h4-9,12H,10-11H2,1-3H3,(H,21,26)
InChIKeyWAWRJOJKTFQNRW-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.89
Rot. Bonds6

About 2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 53199336) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID53199336
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC Name2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2nc3n(CC(C)C)c(=O)c4sccc4n3c2=O)c1
InChIInChI=1S/C20H21N5O3S2/c1-12(2)10-23-18(27)17-15(7-8-30-17)25-19(23)22-24(20(25)28)11-16(26)21-13-5-4-6-14(9-13)29-3/h4-9,12H,10-11H2,1-3H3,(H,21,26)
InChIKeyWAWRJOJKTFQNRW-UHFFFAOYSA-N
XLogP2.89
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide with MolForge

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199367
2-[7,12-dioxo-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-fluorophenyl)acetamide
CID 53199496
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 46922614
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 46923214
N-(2-fluorophenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199278
2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide
CID 53199261
N-(3-chloro-4-methoxyphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199242
11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53199382
11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074687
N-[(2S)-butan-2-yl]-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113563
N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113621
N-(4-butylphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199302

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 53199336) is 2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2nc3n(CC(C)C)c(=O)c4sccc4n3c2=O)c1.
What is the InChIKey of 2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is WAWRJOJKTFQNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c1-12(2)10-23-18(27)17-15(7-8-30-17)25-19(23)22-24(20(25)28)11-16(26)21-13-5-4-6-14(9-13)29-3/h4-9,12H,10-11H2,1-3H3,(H,21,26).
What are the key properties of 2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 443.55 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 53199336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).