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

C20H21N5O4S — CID 53199393

IUPAC2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide
SMILESCCCCn1c(=O)c2sccc2n2c(=O)n(CC(=O)Nc3ccccc3OC)nc12
InChIInChI=1S/C20H21N5O4S/c1-3-4-10-23-18(27)17-14(9-11-30-17)25-19(23)22-24(20(25)28)12-16(26)21-13-7-5-6-8-15(13)29-2/h5-9,11H,3-4,10,12H2,1-2H3,(H,21,26)
InChIKeyJFOFSUJOACPQDP-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.32
Rot. Bonds7

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

2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide (PubChem CID 53199393) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide
PubChem CID53199393
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide
SMILESCCCCn1c(=O)c2sccc2n2c(=O)n(CC(=O)Nc3ccccc3OC)nc12
InChIInChI=1S/C20H21N5O4S/c1-3-4-10-23-18(27)17-14(9-11-30-17)25-19(23)22-24(20(25)28)12-16(26)21-13-7-5-6-8-15(13)29-2/h5-9,11H,3-4,10,12H2,1-2H3,(H,21,26)
InChIKeyJFOFSUJOACPQDP-UHFFFAOYSA-N
XLogP2.32
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 53199392
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-ethylphenyl)acetamide
CID 53199398
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2,5-dimethylphenyl)acetamide
CID 53199416
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-methyl-N-phenylacetamide
CID 53199447
8-butyl-11-[2-(3-methoxyphenyl)-2-oxoethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074693
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 53199387
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
8-butyl-11-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074699
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
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
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]-N-(2-methoxy-5-methylphenyl)acetamide
CID 95113639
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 46922842

Frequently Asked Questions

What is the IUPAC name of 2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide (CID 53199393) is 2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide is CCCCn1c(=O)c2sccc2n2c(=O)n(CC(=O)Nc3ccccc3OC)nc12.
What is the InChIKey of 2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide?
The InChIKey is JFOFSUJOACPQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-3-4-10-23-18(27)17-14(9-11-30-17)25-19(23)22-24(20(25)28)12-16(26)21-13-7-5-6-8-15(13)29-2/h5-9,11H,3-4,10,12H2,1-2H3,(H,21,26).
What are the key properties of 2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide?
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide has a molecular weight of 427.49 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 53199393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).