tert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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

C27H31N5O2S — CID 146479244

IUPACtert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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
SMILESCc1sc2c(c1C)C(c1ccc(C#CC(C)N)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C27H31N5O2S/c1-15(28)8-9-19-10-12-20(13-11-19)24-23-16(2)17(3)35-26(23)32-18(4)30-31-25(32)21(29-24)14-22(33)34-27(5,6)7/h10-13,15,21H,14,28H2,1-7H3/t15?,21-/m0/s1
InChIKeyXSZSKZSQLYGRRZ-FXMQYSIJSA-N
MW489.65 g/mol
LogP4.58
Rot. Bonds3

About tert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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

tert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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 (PubChem CID 146479244) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is tert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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.

Molecular Properties

Compound Nametert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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
PubChem CID146479244
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Nametert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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
SMILESCc1sc2c(c1C)C(c1ccc(C#CC(C)N)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C27H31N5O2S/c1-15(28)8-9-19-10-12-20(13-11-19)24-23-16(2)17(3)35-26(23)32-18(4)30-31-25(32)21(29-24)14-22(33)34-27(5,6)7/h10-13,15,21H,14,28H2,1-7H3/t15?,21-/m0/s1
InChIKeyXSZSKZSQLYGRRZ-FXMQYSIJSA-N
XLogP4.58
TPSA95.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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 with MolForge

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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
2-((9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acid
CID 66828107
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
tert-butyl (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-pentaene-9-carboxylate
CID 71300862
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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?
The IUPAC name of tert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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 146479244) is tert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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.
What is the SMILES notation for tert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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?
The canonical SMILES for tert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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 is Cc1sc2c(c1C)C(c1ccc(C#CC(C)N)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.
What is the InChIKey of tert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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?
The InChIKey is XSZSKZSQLYGRRZ-FXMQYSIJSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-15(28)8-9-19-10-12-20(13-11-19)24-23-16(2)17(3)35-26(23)32-18(4)30-31-25(32)21(29-24)14-22(33)34-27(5,6)7/h10-13,15,21H,14,28H2,1-7H3/t15?,21-/m0/s1.
What are the key properties of tert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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?
tert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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 has a molecular weight of 489.65 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(9S)-7-[4-(3-aminobut-1-ynyl)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 is sourced from PubChem (CID 146479244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).