4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene

C27H18N4OS2 — CID 118569410

IUPAC4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene
SMILESCc1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3sccc3c3nc(C)[nH]c43)sc12
InChIInChI=1S/C27H18N4OS2/c1-12-28-20-11-32-25-17(22(20)29-12)6-4-15-10-21(34-26(15)25)14-3-5-16-19(9-14)27-18(7-8-33-27)24-23(16)30-13(2)31-24/h3-10H,11H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyFMCSXYRFXQICAK-UHFFFAOYSA-N
MW478.60 g/mol
LogP7.71
Rot. Bonds1

About 4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene

4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene (PubChem CID 118569410) has the molecular formula C27H18N4OS2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene.

Molecular Properties

Compound Name4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene
PubChem CID118569410
Molecular FormulaC27H18N4OS2
Molecular Weight478.60 g/mol
Exact Mass478.09
IUPAC Name4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene
SMILESCc1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3sccc3c3nc(C)[nH]c43)sc12
InChIInChI=1S/C27H18N4OS2/c1-12-28-20-11-32-25-17(22(20)29-12)6-4-15-10-21(34-26(15)25)14-3-5-16-19(9-14)27-18(7-8-33-27)24-23(16)30-13(2)31-24/h3-10H,11H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyFMCSXYRFXQICAK-UHFFFAOYSA-N
XLogP7.71
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene?
The IUPAC name of 4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene (CID 118569410) is 4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene.
What is the SMILES notation for 4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene?
The canonical SMILES for 4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene is Cc1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3sccc3c3nc(C)[nH]c43)sc12.
What is the InChIKey of 4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene?
The InChIKey is FMCSXYRFXQICAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4OS2/c1-12-28-20-11-32-25-17(22(20)29-12)6-4-15-10-21(34-26(15)25)14-3-5-16-19(9-14)27-18(7-8-33-27)24-23(16)30-13(2)31-24/h3-10H,11H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene?
4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene has a molecular weight of 478.60 g/mol, XLogP of 7.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-12-(4-methyl-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)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene is sourced from PubChem (CID 118569410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).