4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene

C29H23N5S — CID 134270692

IUPAC4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene
SMILESCc1nc2c3cccnc3c3cc(-c4ccc5cc(-c6cnc(C(C)C)[nH]6)sc5c4)ccc3c2[nH]1
InChIInChI=1S/C29H23N5S/c1-15(2)29-31-14-23(34-29)25-13-19-7-6-18(12-24(19)35-25)17-8-9-20-22(11-17)26-21(5-4-10-30-26)28-27(20)32-16(3)33-28/h4-15H,1-3H3,(H,31,34)(H,32,33)
InChIKeyRCTJLWJLMLTRFA-UHFFFAOYSA-N
MW473.61 g/mol
LogP7.97
Rot. Bonds3

About 4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene

4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene (PubChem CID 134270692) has the molecular formula C29H23N5S and a molecular weight of 473.61 g/mol. Its IUPAC name is 4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene
PubChem CID134270692
Molecular FormulaC29H23N5S
Molecular Weight473.61 g/mol
Exact Mass473.17
IUPAC Name4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene
SMILESCc1nc2c3cccnc3c3cc(-c4ccc5cc(-c6cnc(C(C)C)[nH]6)sc5c4)ccc3c2[nH]1
InChIInChI=1S/C29H23N5S/c1-15(2)29-31-14-23(34-29)25-13-19-7-6-18(12-24(19)35-25)17-8-9-20-22(11-17)26-21(5-4-10-30-26)28-27(20)32-16(3)33-28/h4-15H,1-3H3,(H,31,34)(H,32,33)
InChIKeyRCTJLWJLMLTRFA-UHFFFAOYSA-N
XLogP7.97
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

15-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene
CID 155070766
2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole
CID 118569383
4-propan-2-yl-15-[6-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene
CID 134269837
9-propan-2-yl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
CID 157145190
4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene
CID 118569274
5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine
CID 134269839
4-methyl-14-(4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
CID 146518707
8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole
CID 155070442
2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole
CID 118569424
14-(2-methyl-3H-benzo[e]benzimidazol-7-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
CID 67681656
14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
CID 67683887
2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole
CID 118569086

Frequently Asked Questions

What is the IUPAC name of 4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene?
The IUPAC name of 4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene (CID 134270692) is 4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene.
What is the SMILES notation for 4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene?
The canonical SMILES for 4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene is Cc1nc2c3cccnc3c3cc(-c4ccc5cc(-c6cnc(C(C)C)[nH]6)sc5c4)ccc3c2[nH]1.
What is the InChIKey of 4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene?
The InChIKey is RCTJLWJLMLTRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5S/c1-15(2)29-31-14-23(34-29)25-13-19-7-6-18(12-24(19)35-25)17-8-9-20-22(11-17)26-21(5-4-10-30-26)28-27(20)32-16(3)33-28/h4-15H,1-3H3,(H,31,34)(H,32,33).
What are the key properties of 4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene?
4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene has a molecular weight of 473.61 g/mol, XLogP of 7.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene is sourced from PubChem (CID 134270692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).