N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide

C20H17ClN4O3S — CID 50760971

IUPACN-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
SMILESCCC(C(=O)Nc1cc(Cl)ccc1OC)n1cnc2c(sc3ncccc32)c1=O
InChIInChI=1S/C20H17ClN4O3S/c1-3-14(18(26)24-13-9-11(21)6-7-15(13)28-2)25-10-23-16-12-5-4-8-22-19(12)29-17(16)20(25)27/h4-10,14H,3H2,1-2H3,(H,24,26)
InChIKeyLVCWEEXCWXGSPG-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.26
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide

N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide (PubChem CID 50760971) has the molecular formula C20H17ClN4O3S and a molecular weight of 428.90 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
PubChem CID50760971
Molecular FormulaC20H17ClN4O3S
Molecular Weight428.90 g/mol
Exact Mass428.07
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
SMILESCCC(C(=O)Nc1cc(Cl)ccc1OC)n1cnc2c(sc3ncccc32)c1=O
InChIInChI=1S/C20H17ClN4O3S/c1-3-14(18(26)24-13-9-11(21)6-7-15(13)28-2)25-10-23-16-12-5-4-8-22-19(12)29-17(16)20(25)27/h4-10,14H,3H2,1-2H3,(H,24,26)
InChIKeyLVCWEEXCWXGSPG-UHFFFAOYSA-N
XLogP4.26
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide with MolForge

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760900
(2S)-N-(2-ethylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 94069434
N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760955
N-(3-chloro-2-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760936
(2R)-N-(2,6-dimethylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 94069454
(2S)-N-(4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 94069465
ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate
CID 50760969
N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50761001
N-(5-chloro-2-methoxyphenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514176
5-[(2R)-1-(azepan-1-yl)-1-oxobutan-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94069442
N-(5-chloro-2-methoxyphenyl)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]butanamide
CID 46350161
(2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide
CID 94069479

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide (CID 50760971) is N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide is CCC(C(=O)Nc1cc(Cl)ccc1OC)n1cnc2c(sc3ncccc32)c1=O.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide?
The InChIKey is LVCWEEXCWXGSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S/c1-3-14(18(26)24-13-9-11(21)6-7-15(13)28-2)25-10-23-16-12-5-4-8-22-19(12)29-17(16)20(25)27/h4-10,14H,3H2,1-2H3,(H,24,26).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide?
N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide has a molecular weight of 428.90 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide is sourced from PubChem (CID 50760971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).