methyl 2-[(9S)-7-(4-anilinophenyl)-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

C26H25N5O2S — CID 15978963

IUPACmethyl 2-[(9S)-7-(4-anilinophenyl)-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
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(Nc3ccccc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C26H25N5O2S/c1-15-16(2)34-26-23(15)24(18-10-12-20(13-11-18)27-19-8-6-5-7-9-19)28-21(14-22(32)33-4)25-30-29-17(3)31(25)26/h5-13,21,27H,14H2,1-4H3/t21-/m0/s1
InChIKeyOOWCQDANWVVOPI-NRFANRHFSA-N
MW471.59 g/mol
LogP5.45
Rot. Bonds5

About methyl 2-[(9S)-7-(4-anilinophenyl)-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

methyl 2-[(9S)-7-(4-anilinophenyl)-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 (PubChem CID 15978963) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is methyl 2-[(9S)-7-(4-anilinophenyl)-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.

Molecular Properties

Compound Namemethyl 2-[(9S)-7-(4-anilinophenyl)-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
PubChem CID15978963
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Namemethyl 2-[(9S)-7-(4-anilinophenyl)-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
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(Nc3ccccc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C26H25N5O2S/c1-15-16(2)34-26-23(15)24(18-10-12-20(13-11-18)27-19-8-6-5-7-9-19)28-21(14-22(32)33-4)25-30-29-17(3)31(25)26/h5-13,21,27H,14H2,1-4H3/t21-/m0/s1
InChIKeyOOWCQDANWVVOPI-NRFANRHFSA-N
XLogP5.45
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(9S)-7-(4-anilinophenyl)-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 with MolForge

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Launch Full Analysis

Related Compounds

JQ1 compound
CID 46907787
1,1-Dimethylethyl (6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-6-acetate
CID 49871818
MS417
CID 59190723
methyl (2R)-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate
CID 146037626
methyl 2-[(9S)-7-[4-(3-cyanophenyl)phenyl]-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 15978962
tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-6-yl)acetate
CID 49871817
ethyl 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 59190725
tert-butyl 2-[(9S)-4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 68199877
methyl 2-[(9S)-7-[4-(4-cyanophenyl)phenyl]-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 90917277
methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-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 91211245
methyl 2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-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 91334916
methyl 2-[(9S)-7-[4-(2-cyanophenyl)phenyl]-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 91427232

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-(4-anilinophenyl)-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?
The IUPAC name of methyl 2-[(9S)-7-(4-anilinophenyl)-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 15978963) is methyl 2-[(9S)-7-(4-anilinophenyl)-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.
What is the SMILES notation for methyl 2-[(9S)-7-(4-anilinophenyl)-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?
The canonical SMILES for methyl 2-[(9S)-7-(4-anilinophenyl)-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 is COC(=O)C[C@@H]1N=C(c2ccc(Nc3ccccc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of methyl 2-[(9S)-7-(4-anilinophenyl)-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?
The InChIKey is OOWCQDANWVVOPI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-15-16(2)34-26-23(15)24(18-10-12-20(13-11-18)27-19-8-6-5-7-9-19)28-21(14-22(32)33-4)25-30-29-17(3)31(25)26/h5-13,21,27H,14H2,1-4H3/t21-/m0/s1.
What are the key properties of methyl 2-[(9S)-7-(4-anilinophenyl)-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?
methyl 2-[(9S)-7-(4-anilinophenyl)-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 has a molecular weight of 471.59 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9S)-7-(4-anilinophenyl)-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 is sourced from PubChem (CID 15978963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).