N-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide

C25H19ClN4O3S — CID 53072943

IUPACN-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
SMILESO=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2sc3ncccc3c21)Nc1cccc(Cl)c1
InChIInChI=1S/C25H19ClN4O3S/c26-17-8-4-9-18(14-17)28-20(31)15-30-21-19-10-5-12-27-23(19)34-22(21)24(32)29(25(30)33)13-11-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,28,31)
InChIKeyGCTUONFPRNUPQE-UHFFFAOYSA-N
MW490.97 g/mol
LogP4.31
Rot. Bonds6

About N-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide

N-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide (PubChem CID 53072943) has the molecular formula C25H19ClN4O3S and a molecular weight of 490.97 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
PubChem CID53072943
Molecular FormulaC25H19ClN4O3S
Molecular Weight490.97 g/mol
Exact Mass490.09
IUPAC NameN-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
SMILESO=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2sc3ncccc3c21)Nc1cccc(Cl)c1
InChIInChI=1S/C25H19ClN4O3S/c26-17-8-4-9-18(14-17)28-20(31)15-30-21-19-10-5-12-27-23(19)34-22(21)24(32)29(25(30)33)13-11-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,28,31)
InChIKeyGCTUONFPRNUPQE-UHFFFAOYSA-N
XLogP4.31
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 53365733
2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-ethylphenyl)acetamide
CID 95071752
N-(3-chlorophenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetamide
CID 22430065
2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-methoxyphenyl)acetamide
CID 95071726
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 41240709
N-(3-acetylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]acetamide
CID 6502365
2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 53072981
N-(3,4-difluorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486468
N-(3-chlorophenyl)-2-(9-oxoacridin-10-yl)acetamide
CID 15991917
N-(3-chlorophenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 4973865
N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833996
2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(4-methylphenyl)acetamide
CID 53072971

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide (CID 53072943) is N-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide is O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2sc3ncccc3c21)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide?
The InChIKey is GCTUONFPRNUPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O3S/c26-17-8-4-9-18(14-17)28-20(31)15-30-21-19-10-5-12-27-23(19)34-22(21)24(32)29(25(30)33)13-11-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,28,31).
What are the key properties of N-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide?
N-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide has a molecular weight of 490.97 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[4,6-dioxo-5-(2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide is sourced from PubChem (CID 53072943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).