2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide

C25H23N3O2S2 — CID 42925710

IUPAC2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
SMILESCC(NC(=O)Cn1cnc2sc3c(c2c1=O)CCSC3)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H23N3O2S2/c1-16(17-7-9-19(10-8-17)18-5-3-2-4-6-18)27-22(29)13-28-15-26-24-23(25(28)30)20-11-12-31-14-21(20)32-24/h2-10,15-16H,11-14H2,1H3,(H,27,29)
InChIKeyZOEWQYVPCSBRLS-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.79
Rot. Bonds5

About 2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide

2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide (PubChem CID 42925710) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
PubChem CID42925710
Molecular FormulaC25H23N3O2S2
Molecular Weight461.61 g/mol
Exact Mass461.12
IUPAC Name2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
SMILESCC(NC(=O)Cn1cnc2sc3c(c2c1=O)CCSC3)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H23N3O2S2/c1-16(17-7-9-19(10-8-17)18-5-3-2-4-6-18)27-22(29)13-28-15-26-24-23(25(28)30)20-11-12-31-14-21(20)32-24/h2-10,15-16H,11-14H2,1H3,(H,27,29)
InChIKeyZOEWQYVPCSBRLS-UHFFFAOYSA-N
XLogP4.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 7104065
N-[1-(4-bromophenyl)ethyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772932
N-[1-(4-fluorophenyl)ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 46817865
N-[1-(4-bromophenyl)ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 46817888
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8943585
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7885862
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629474
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 6926063
N-benzhydryl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885819
N-[1-(2-methoxyphenyl)ethyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772958
N-butan-2-yl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195218
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 4117193

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide (CID 42925710) is 2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide is CC(NC(=O)Cn1cnc2sc3c(c2c1=O)CCSC3)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide?
The InChIKey is ZOEWQYVPCSBRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c1-16(17-7-9-19(10-8-17)18-5-3-2-4-6-18)27-22(29)13-28-15-26-24-23(25(28)30)20-11-12-31-14-21(20)32-24/h2-10,15-16H,11-14H2,1H3,(H,27,29).
What are the key properties of 2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide?
2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide has a molecular weight of 461.61 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide is sourced from PubChem (CID 42925710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).