2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide

C21H23N3O2S2 — CID 7459601

IUPAC2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCC3
InChIInChI=1S/C21H23N3O2S2/c1-3-11-22-17(25)12-27-21-23-19-18(15-5-4-6-16(15)28-19)20(26)24(21)14-9-7-13(2)8-10-14/h7-10H,3-6,11-12H2,1-2H3,(H,22,25)
InChIKeyAVZUNCPSAUNBIO-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.86
Rot. Bonds6

About 2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide

2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide (PubChem CID 7459601) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide
PubChem CID7459601
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCC3
InChIInChI=1S/C21H23N3O2S2/c1-3-11-22-17(25)12-27-21-23-19-18(15-5-4-6-16(15)28-19)20(26)24(21)14-9-7-13(2)8-10-14/h7-10H,3-6,11-12H2,1-2H3,(H,22,25)
InChIKeyAVZUNCPSAUNBIO-UHFFFAOYSA-N
XLogP3.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide with MolForge

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Related Compounds

N-benzyl-2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 35645864
N-(3-methylbutan-2-yl)-2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 55317645
N-carbamoyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2691108
N-butan-2-yl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3973406
N-[2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]benzamide
CID 16569576
4-[[2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzamide
CID 4797769
N-butyl-2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3992467
N-ethyl-2-[[11-(3-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 2432591
N-(4-cyanophenyl)-2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 112780688
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568
2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide
CID 6383031
3-(4-methylphenyl)-2-(2-methylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3276165

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide (CID 7459601) is 2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCC3.
What is the InChIKey of 2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide?
The InChIKey is AVZUNCPSAUNBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-3-11-22-17(25)12-27-21-23-19-18(15-5-4-6-16(15)28-19)20(26)24(21)14-9-7-13(2)8-10-14/h7-10H,3-6,11-12H2,1-2H3,(H,22,25).
What are the key properties of 2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide?
2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide has a molecular weight of 413.57 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 7459601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).