15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

C33H31NS — CID 154599278

IUPAC15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCC(C)Cc1ccc2ccc3c4ccnc(-c5cc(C(C)(C)C)c6ccccc6c5)c4sc3c2c1
InChIInChI=1S/C33H31NS/c1-20(2)16-21-10-11-22-12-13-26-27-14-15-34-30(32(27)35-31(26)28(22)17-21)24-18-23-8-6-7-9-25(23)29(19-24)33(3,4)5/h6-15,17-20H,16H2,1-5H3
InChIKeyAHCRMXYYRMBOLT-UHFFFAOYSA-N
MW473.69 g/mol
LogP9.92
Rot. Bonds3

About 15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (PubChem CID 154599278) has the molecular formula C33H31NS and a molecular weight of 473.69 g/mol. Its IUPAC name is 15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

Molecular Properties

Compound Name15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
PubChem CID154599278
Molecular FormulaC33H31NS
Molecular Weight473.69 g/mol
Exact Mass473.22
IUPAC Name15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCC(C)Cc1ccc2ccc3c4ccnc(-c5cc(C(C)(C)C)c6ccccc6c5)c4sc3c2c1
InChIInChI=1S/C33H31NS/c1-20(2)16-21-10-11-22-12-13-26-27-14-15-34-30(32(27)35-31(26)28(22)17-21)24-18-23-8-6-7-9-25(23)29(19-24)33(3,4)5/h6-15,17-20H,16H2,1-5H3
InChIKeyAHCRMXYYRMBOLT-UHFFFAOYSA-N
XLogP9.92
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene with MolForge

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Related Compounds

7-(4-tert-butylnaphthalen-2-yl)-2-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-3-methylthieno[2,3-c]pyridine
CID 163863699
6-(4-tert-butylnaphthalen-2-yl)-16,16-dimethyl-13-(2-methylpropyl)-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 170545620
6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
CID 170545618
1-(4-tert-butylnaphthalen-2-yl)-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine
CID 154599340
7-(4-tert-butylnaphthalen-2-yl)-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]thieno[2,3-c]pyridine
CID 171718506
1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine
CID 172542880
2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine
CID 171741518
1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 154599505
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736875
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The IUPAC name of 15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (CID 154599278) is 15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.
What is the SMILES notation for 15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The canonical SMILES for 15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is CC(C)Cc1ccc2ccc3c4ccnc(-c5cc(C(C)(C)C)c6ccccc6c5)c4sc3c2c1.
What is the InChIKey of 15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The InChIKey is AHCRMXYYRMBOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NS/c1-20(2)16-21-10-11-22-12-13-26-27-14-15-34-30(32(27)35-31(26)28(22)17-21)24-18-23-8-6-7-9-25(23)29(19-24)33(3,4)5/h6-15,17-20H,16H2,1-5H3.
What are the key properties of 15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene has a molecular weight of 473.69 g/mol, XLogP of 9.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is sourced from PubChem (CID 154599278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).