4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C24H23N3O3S2 — CID 94071570

IUPAC4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1ccc(C)c(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2C[C@@H]2CCCO2)c1
InChIInChI=1S/C24H23N3O3S2/c1-14-7-8-15(2)18(11-14)19(28)13-31-24-26-20-17-6-3-9-25-22(17)32-21(20)23(29)27(24)12-16-5-4-10-30-16/h3,6-9,11,16H,4-5,10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyHVCCBOFCSBLCHK-INIZCTEOSA-N
MW465.60 g/mol
LogP4.78
Rot. Bonds6

About 4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 94071570) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID94071570
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC Name4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1ccc(C)c(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2C[C@@H]2CCCO2)c1
InChIInChI=1S/C24H23N3O3S2/c1-14-7-8-15(2)18(11-14)19(28)13-31-24-26-20-17-6-3-9-25-22(17)32-21(20)23(29)27(24)12-16-5-4-10-30-16/h3,6-9,11,16H,4-5,10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyHVCCBOFCSBLCHK-INIZCTEOSA-N
XLogP4.78
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071199
N-(4-methylphenyl)-2-[[6-oxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071192
N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071275
N-(3-chloro-4-methylphenyl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770990
4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071263
N-(3-methylbutyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071258
N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071287
N-(4-chlorophenyl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770971
N-(3-chlorophenyl)-2-[[6-oxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071210
N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50771061
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3683912
2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
CID 60522963

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 94071570) is 4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1ccc(C)c(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2C[C@@H]2CCCO2)c1.
What is the InChIKey of 4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is HVCCBOFCSBLCHK-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-14-7-8-15(2)18(11-14)19(28)13-31-24-26-20-17-6-3-9-25-22(17)32-21(20)23(29)27(24)12-16-5-4-10-30-16/h3,6-9,11,16H,4-5,10,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 465.60 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 94071570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).