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

C21H23N5O5S — CID 53199392

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-(2,4-dimethoxyphenyl)acetamide
SMILESCCCCn1c(=O)c2sccc2n2c(=O)n(CC(=O)Nc3ccc(OC)cc3OC)nc12
InChIInChI=1S/C21H23N5O5S/c1-4-5-9-24-19(28)18-15(8-10-32-18)26-20(24)23-25(21(26)29)12-17(27)22-14-7-6-13(30-2)11-16(14)31-3/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,22,27)
InChIKeyVMVRPAOBXOWBRY-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.33
Rot. Bonds8

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-(2,4-dimethoxyphenyl)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-(2,4-dimethoxyphenyl)acetamide (PubChem CID 53199392) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 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-(2,4-dimethoxyphenyl)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-(2,4-dimethoxyphenyl)acetamide
PubChem CID53199392
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
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-(2,4-dimethoxyphenyl)acetamide
SMILESCCCCn1c(=O)c2sccc2n2c(=O)n(CC(=O)Nc3ccc(OC)cc3OC)nc12
InChIInChI=1S/C21H23N5O5S/c1-4-5-9-24-19(28)18-15(8-10-32-18)26-20(24)23-25(21(26)29)12-17(27)22-14-7-6-13(30-2)11-16(14)31-3/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,22,27)
InChIKeyVMVRPAOBXOWBRY-UHFFFAOYSA-N
XLogP2.33
TPSA108.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(2,4-dimethoxyphenyl)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-methoxyphenyl)acetamide
CID 53199393
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-(2,5-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-(2-ethylphenyl)acetamide
CID 53199398
N-(2,4-dimethoxyphenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486287
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
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
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-(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
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
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-(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

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-(2,4-dimethoxyphenyl)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-(2,4-dimethoxyphenyl)acetamide (CID 53199392) 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-(2,4-dimethoxyphenyl)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-(2,4-dimethoxyphenyl)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-(2,4-dimethoxyphenyl)acetamide is CCCCn1c(=O)c2sccc2n2c(=O)n(CC(=O)Nc3ccc(OC)cc3OC)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-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is VMVRPAOBXOWBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-4-5-9-24-19(28)18-15(8-10-32-18)26-20(24)23-25(21(26)29)12-17(27)22-14-7-6-13(30-2)11-16(14)31-3/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,22,27).
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-(2,4-dimethoxyphenyl)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-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 457.51 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 53199392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).