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

C30H22N4S2 — CID 146518707

IUPAC4-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
SMILESCc1nc2c3ccsc3c3cc(-c4ccc5c(c4)c4sccc4c4nc(C(C)C)[nH]c54)ccc3c2[nH]1
InChIInChI=1S/C30H22N4S2/c1-14(2)30-33-25-19-7-5-17(13-23(19)29-21(9-11-36-29)27(25)34-30)16-4-6-18-22(12-16)28-20(8-10-35-28)26-24(18)31-15(3)32-26/h4-14H,1-3H3,(H,31,32)(H,33,34)
InChIKeyIYIYTEDPCJMSCR-UHFFFAOYSA-N
MW502.67 g/mol
LogP9.27
Rot. Bonds2

About 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

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 (PubChem CID 146518707) has the molecular formula C30H22N4S2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID146518707
Molecular FormulaC30H22N4S2
Molecular Weight502.67 g/mol
Exact Mass502.13
IUPAC Name4-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
SMILESCc1nc2c3ccsc3c3cc(-c4ccc5c(c4)c4sccc4c4nc(C(C)C)[nH]c54)ccc3c2[nH]1
InChIInChI=1S/C30H22N4S2/c1-14(2)30-33-25-19-7-5-17(13-23(19)29-21(9-11-36-29)27(25)34-30)16-4-6-18-22(12-16)28-20(8-10-35-28)26-24(18)31-15(3)32-26/h4-14H,1-3H3,(H,31,32)(H,33,34)
InChIKeyIYIYTEDPCJMSCR-UHFFFAOYSA-N
XLogP9.27
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-(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-[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-(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
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
4-propan-2-yl-15-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene
CID 136642631
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
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
8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole
CID 155070442
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
2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole
CID 118569424

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c3ccsc3c3cc(-c4ccc5c(c4)c4sccc4c4nc(C(C)C)[nH]c54)ccc3c2[nH]1.
What is the InChIKey of 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?
The InChIKey is IYIYTEDPCJMSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4S2/c1-14(2)30-33-25-19-7-5-17(13-23(19)29-21(9-11-36-29)27(25)34-30)16-4-6-18-22(12-16)28-20(8-10-35-28)26-24(18)31-15(3)32-26/h4-14H,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 502.67 g/mol, XLogP of 9.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146518707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).