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

C31H27N3S2 — CID 157145190

IUPAC9-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
SMILESCC(C)C1=Nc2c(c3ccc(-c4ccc5cc(-c6cnc(C(C)C)[nH]6)sc5c4)cc3c3sccc23)C1
InChIInChI=1S/C31H27N3S2/c1-16(2)25-14-23-21-8-7-18(11-24(21)30-22(9-10-35-30)29(23)33-25)19-5-6-20-13-28(36-27(20)12-19)26-15-32-31(34-26)17(3)4/h5-13,15-17H,14H2,1-4H3,(H,32,34)
InChIKeyNPDAWJOSKTUNDM-UHFFFAOYSA-N
MW505.71 g/mol
LogP9.73
Rot. Bonds4

About 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

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 (PubChem CID 157145190) has the molecular formula C31H27N3S2 and a molecular weight of 505.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID157145190
Molecular FormulaC31H27N3S2
Molecular Weight505.71 g/mol
Exact Mass505.16
IUPAC Name9-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
SMILESCC(C)C1=Nc2c(c3ccc(-c4ccc5cc(-c6cnc(C(C)C)[nH]6)sc5c4)cc3c3sccc23)C1
InChIInChI=1S/C31H27N3S2/c1-16(2)25-14-23-21-8-7-18(11-24(21)30-22(9-10-35-30)29(23)33-25)19-5-6-20-13-28(36-27(20)12-19)26-15-32-31(34-26)17(3)4/h5-13,15-17H,14H2,1-4H3,(H,32,34)
InChIKeyNPDAWJOSKTUNDM-UHFFFAOYSA-N
XLogP9.73
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene
CID 147206867
10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
CID 157225053
2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole
CID 157068322
4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
CID 157065670
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
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
methane;2-propan-2-yl-6-(2-propan-2-yl-1,4-dihydroindeno[2,1-b]pyrrol-6-yl)-1,4-dihydroindeno[2,1-b]pyrrole;2-propan-2-yl-5-[7-(2-propan-2-yl-1H-imidazol-5-yl)-9H-fluoren-2-yl]-3H-indole;2-propan-2-yl-6-[6-(2-propan-2-yl-1H-imidazol-5-yl)naphthalen-2-yl]-1,4-dihydroindeno[2,1-b]pyrrole;2-propan-2-yl-5-[6-(2-propan-2-yl-3H-pyrrol-4-yl)anthracen-2-yl]-1H-imidazole;2-propan-2-yl-5-[7-(2-propan-2-yl-3H-pyrrol-4-yl)-9H-fluoren-2-yl]-1H-imidazole;2-propan-2-yl-5-[6-[4-(2-propan-2-yl-3H-pyrrol-4-yl)phenyl]naphthalen-2-yl]-1H-imidazole;2-propan-2-yl-5-[2-(2-propan-2-yl-3H-pyrrol-4-yl)thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazole
CID 159153419
4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene
CID 160867842
14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-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 67681335
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
2-propan-2-yl-6-(2-propan-2-yl-1,4-dihydroindeno[2,1-b]pyrrol-6-yl)-1,4-dihydroindeno[2,1-b]pyrrole;2-propan-2-yl-5-[7-(2-propan-2-yl-1H-imidazol-5-yl)-9H-fluoren-2-yl]-3H-indole;2-propan-2-yl-6-[(2-propan-2-yl-1H-imidazol-5-yl)methyl]-1,4-dihydroindeno[2,1-b]pyrrole;2-propan-2-yl-6-[6-(2-propan-2-yl-1H-imidazol-5-yl)naphthalen-2-yl]-1,4-dihydroindeno[2,1-b]pyrrole;2-propan-2-yl-5-[7-(2-propan-2-yl-3H-pyrrol-4-yl)-9H-fluoren-2-yl]-1H-imidazole;2-propan-2-yl-5-[6-[4-(2-propan-2-yl-3H-pyrrol-4-yl)phenyl]naphthalen-2-yl]-1H-imidazole;2-propan-2-yl-5-[2-(2-propan-2-yl-3H-pyrrol-4-yl)thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazole
CID 160704237
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1=Nc2c(c3ccc(-c4ccc5cc(-c6cnc(C(C)C)[nH]6)sc5c4)cc3c3sccc23)C1.
What is the InChIKey of 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?
The InChIKey is NPDAWJOSKTUNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3S2/c1-16(2)25-14-23-21-8-7-18(11-24(21)30-22(9-10-35-30)29(23)33-25)19-5-6-20-13-28(36-27(20)12-19)26-15-32-31(34-26)17(3)4/h5-13,15-17H,14H2,1-4H3,(H,32,34).
What are the key properties of 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?
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 has a molecular weight of 505.71 g/mol, XLogP of 9.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157145190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).