N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide

C23H18N4O2S2 — CID 24533945

IUPACN-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=Nn3c(nc4scc(-c5ccccc5)c4c3=O)SC2)cc1
InChIInChI=1S/C23H18N4O2S2/c1-2-19(28)24-16-10-8-15(9-11-16)18-13-31-23-25-21-20(22(29)27(23)26-18)17(12-30-21)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,24,28)
InChIKeyZEZMQYGFTGKNNA-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.83
Rot. Bonds4

About N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide

N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide (PubChem CID 24533945) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide
PubChem CID24533945
Molecular FormulaC23H18N4O2S2
Molecular Weight446.56 g/mol
Exact Mass446.09
IUPAC NameN-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=Nn3c(nc4scc(-c5ccccc5)c4c3=O)SC2)cc1
InChIInChI=1S/C23H18N4O2S2/c1-2-19(28)24-16-10-8-15(9-11-16)18-13-31-23-25-21-20(22(29)27(23)26-18)17(12-30-21)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,24,28)
InChIKeyZEZMQYGFTGKNNA-UHFFFAOYSA-N
XLogP4.83
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide with MolForge

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Related Compounds

12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
CID 9360590
N-[4-(7-phenyl-2H-imidazo[2,1-b][1,3,4]thiadiazin-3-yl)phenyl]propanamide
CID 25469745
(11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
CID 9465469
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 4664660
N-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)oxyacetamide
CID 2708025
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 46559572
N-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 28953905
N-(3,4-dimethylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2383702
N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 35351047
2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 2382652
propyl 4-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883547
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]propanamide;hydrochloride
CID 42914899

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide?
The IUPAC name of N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide (CID 24533945) is N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide.
What is the SMILES notation for N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide?
The canonical SMILES for N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide is CCC(=O)Nc1ccc(C2=Nn3c(nc4scc(-c5ccccc5)c4c3=O)SC2)cc1.
What is the InChIKey of N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide?
The InChIKey is ZEZMQYGFTGKNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-2-19(28)24-16-10-8-15(9-11-16)18-13-31-23-25-21-20(22(29)27(23)26-18)17(12-30-21)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,24,28).
What are the key properties of N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide?
N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide has a molecular weight of 446.56 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide is sourced from PubChem (CID 24533945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).