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

C28H22N4S — CID 67681656

IUPAC14-(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
SMILESCc1nc2c(ccc3cc(-c4ccc5c(c4)c4sccc4c4nc(C(C)C)[nH]c54)ccc32)[nH]1
InChIInChI=1S/C28H22N4S/c1-14(2)28-31-25-20-8-5-17(13-22(20)27-21(10-11-33-27)26(25)32-28)16-4-7-19-18(12-16)6-9-23-24(19)30-15(3)29-23/h4-14H,1-3H3,(H,29,30)(H,31,32)
InChIKeyTVMLSVPMCKYBEY-UHFFFAOYSA-N
MW446.58 g/mol
LogP8.06
Rot. Bonds2

About 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

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 (PubChem CID 67681656) has the molecular formula C28H22N4S and a molecular weight of 446.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID67681656
Molecular FormulaC28H22N4S
Molecular Weight446.58 g/mol
Exact Mass446.16
IUPAC Name14-(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
SMILESCc1nc2c(ccc3cc(-c4ccc5c(c4)c4sccc4c4nc(C(C)C)[nH]c54)ccc32)[nH]1
InChIInChI=1S/C28H22N4S/c1-14(2)28-31-25-20-8-5-17(13-22(20)27-21(10-11-33-27)26(25)32-28)16-4-7-19-18(12-16)6-9-23-24(19)30-15(3)29-23/h4-14H,1-3H3,(H,29,30)(H,31,32)
InChIKeyTVMLSVPMCKYBEY-UHFFFAOYSA-N
XLogP8.06
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-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 118569395
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
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
2-propan-2-yl-7-(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)-3,4-dihydrochromeno[3,4-d]imidazole
CID 146518865
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
2-methyl-7-propan-2-yl-3H-thieno[2,3-e]benzimidazole
CID 70937672
7-[6-(2-methyl-1H-imidazol-5-yl)quinazolin-2-yl]-2-propan-2-yl-3H-benzo[e]benzimidazole
CID 134269754
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
8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole
CID 155070442
2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole
CID 139299188
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(ccc3cc(-c4ccc5c(c4)c4sccc4c4nc(C(C)C)[nH]c54)ccc32)[nH]1.
What is the InChIKey of 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?
The InChIKey is TVMLSVPMCKYBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4S/c1-14(2)28-31-25-20-8-5-17(13-22(20)27-21(10-11-33-27)26(25)32-28)16-4-7-19-18(12-16)6-9-23-24(19)30-15(3)29-23/h4-14H,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 446.58 g/mol, XLogP of 8.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67681656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).