1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane

C29H33ClN4O2S — CID 158874026

IUPAC1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane
SMILESC.Cc1ccc(CC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1.[3H]OC
InChIInChI=1S/C27H25ClN4OS.CH4O.CH4/c1-15-5-7-19(8-6-15)13-22(33)14-23-26-31-30-18(4)32(26)27-24(16(2)17(3)34-27)25(29-23)20-9-11-21(28)12-10-20;1-2;/h5-12,23H,13-14H2,1-4H3;2H,1H3;1H4/t23-;;/m0../s1/i;2T;
InChIKeyJCFAMYJBLPUFNA-FOONESAWSA-N
MW539.14 g/mol
LogP6.55
Rot. Bonds5

About 1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane

1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane (PubChem CID 158874026) has the molecular formula C29H33ClN4O2S and a molecular weight of 539.14 g/mol. Its IUPAC name is 1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane.

Molecular Properties

Compound Name1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane
PubChem CID158874026
Molecular FormulaC29H33ClN4O2S
Molecular Weight539.14 g/mol
Exact Mass538.21
IUPAC Name1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane
SMILESC.Cc1ccc(CC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1.[3H]OC
InChIInChI=1S/C27H25ClN4OS.CH4O.CH4/c1-15-5-7-19(8-6-15)13-22(33)14-23-26-31-30-18(4)32(26)27-24(16(2)17(3)34-27)25(29-23)20-9-11-21(28)12-10-20;1-2;/h5-12,23H,13-14H2,1-4H3;2H,1H3;1H4/t23-;;/m0../s1/i;2T;
InChIKeyJCFAMYJBLPUFNA-FOONESAWSA-N
XLogP6.55
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.14
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane with MolForge

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Related Compounds

1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-methylbutan-2-one;methane
CID 165066753
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 124581723
1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-methylbutan-2-one
CID 78051166
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 135139368
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide
CID 154688520
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;ethane
CID 154688519
(1-aminoethylideneamino) 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 159516094
propan-2-yl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 127026883
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;ethane
CID 163299599
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylacetamide
CID 19704975
1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-(4-methylpiperazin-1-yl)butan-2-one
CID 159114850
1-amino-3-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-one;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one
CID 158355629

Frequently Asked Questions

What is the IUPAC name of 1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane?
The IUPAC name of 1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane (CID 158874026) is 1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane.
What is the SMILES notation for 1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane?
The canonical SMILES for 1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane is C.Cc1ccc(CC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1.[3H]OC.
What is the InChIKey of 1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane?
The InChIKey is JCFAMYJBLPUFNA-FOONESAWSA-N. The full InChI is InChI=1S/C27H25ClN4OS.CH4O.CH4/c1-15-5-7-19(8-6-15)13-22(33)14-23-26-31-30-18(4)32(26)27-24(16(2)17(3)34-27)25(29-23)20-9-11-21(28)12-10-20;1-2;/h5-12,23H,13-14H2,1-4H3;2H,1H3;1H4/t23-;;/m0../s1/i;2T;.
What are the key properties of 1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane?
1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane has a molecular weight of 539.14 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane is sourced from PubChem (CID 158874026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).