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

C29H23N5S — CID 155070766

IUPAC15-[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
SMILESCc1ncc(-c2ccc3cc(-c4ccc5c(c4)c4ncccc4c4nc(C(C)C)[nH]c54)sc3c2)[nH]1
InChIInChI=1S/C29H23N5S/c1-15(2)29-33-27-20-9-8-18(11-22(20)26-21(28(27)34-29)5-4-10-30-26)25-13-19-7-6-17(12-24(19)35-25)23-14-31-16(3)32-23/h4-15H,1-3H3,(H,31,32)(H,33,34)
InChIKeyONBRIZLNDVOMHA-UHFFFAOYSA-N
MW473.61 g/mol
LogP7.97
Rot. Bonds3

About 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

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 (PubChem CID 155070766) has the molecular formula C29H23N5S and a molecular weight of 473.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-[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
PubChem CID155070766
Molecular FormulaC29H23N5S
Molecular Weight473.61 g/mol
Exact Mass473.17
IUPAC Name15-[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
SMILESCc1ncc(-c2ccc3cc(-c4ccc5c(c4)c4ncccc4c4nc(C(C)C)[nH]c54)sc3c2)[nH]1
InChIInChI=1S/C29H23N5S/c1-15(2)29-33-27-20-9-8-18(11-22(20)26-21(28(27)34-29)5-4-10-30-26)25-13-19-7-6-17(12-24(19)35-25)23-14-31-16(3)32-23/h4-15H,1-3H3,(H,31,32)(H,33,34)
InChIKeyONBRIZLNDVOMHA-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(-c2ccc3cc(-c4ccc5c(c4)c4ncccc4c4nc(C(C)C)[nH]c54)sc3c2)[nH]1.
What is the InChIKey of 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?
The InChIKey is ONBRIZLNDVOMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5S/c1-15(2)29-33-27-20-9-8-18(11-22(20)26-21(28(27)34-29)5-4-10-30-26)25-13-19-7-6-17(12-24(19)35-25)23-14-31-16(3)32-23/h4-15H,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 155070766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).