1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone

C22H23N5O3S — CID 11655042

IUPAC1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cnc3nc2NCCCCNS(=O)(=O)c2cccc(c2)N3)cc1
InChIInChI=1S/C22H23N5O3S/c1-15(28)16-7-9-17(10-8-16)20-14-24-22-26-18-5-4-6-19(13-18)31(29,30)25-12-3-2-11-23-21(20)27-22/h4-10,13-14,25H,2-3,11-12H2,1H3,(H2,23,24,26,27)
InChIKeyNWMANGJIBWLCJY-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.57
Rot. Bonds2

About 1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone

1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone (PubChem CID 11655042) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone
PubChem CID11655042
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cnc3nc2NCCCCNS(=O)(=O)c2cccc(c2)N3)cc1
InChIInChI=1S/C22H23N5O3S/c1-15(28)16-7-9-17(10-8-16)20-14-24-22-26-18-5-4-6-19(13-18)31(29,30)25-12-3-2-11-23-21(20)27-22/h4-10,13-14,25H,2-3,11-12H2,1H3,(H2,23,24,26,27)
InChIKeyNWMANGJIBWLCJY-UHFFFAOYSA-N
XLogP3.57
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone with MolForge

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Related Compounds

3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one
CID 11692384
N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide
CID 11635258
1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one
CID 58677956
6-(2,4-dimethoxyphenyl)-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene 14,14-dioxide
CID 11705167
3-chloro-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]benzenesulfonamide
CID 58696177
N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-ethylbenzenesulfonamide
CID 58696152
N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
CID 59663763
1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(3-methoxyphenyl)urea
CID 58751966
4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide
CID 11569942
1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea
CID 58752058
1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea
CID 71033862
N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 58752063

Frequently Asked Questions

What is the IUPAC name of 1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone (CID 11655042) is 1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone is CC(=O)c1ccc(-c2cnc3nc2NCCCCNS(=O)(=O)c2cccc(c2)N3)cc1.
What is the InChIKey of 1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone?
The InChIKey is NWMANGJIBWLCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-15(28)16-7-9-17(10-8-16)20-14-24-22-26-18-5-4-6-19(13-18)31(29,30)25-12-3-2-11-23-21(20)27-22/h4-10,13-14,25H,2-3,11-12H2,1H3,(H2,23,24,26,27).
What are the key properties of 1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone?
1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone has a molecular weight of 437.53 g/mol, XLogP of 3.57, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone is sourced from PubChem (CID 11655042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).