2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole

C29H20N4OS — CID 118569464

IUPAC2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole
SMILESCc1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2sccc2c2nc(C)[nH]c42)cc1CO3
InChIInChI=1S/C29H20N4OS/c1-14-30-24-8-7-21-19-5-3-16(11-18(19)13-34-28(21)27(24)33-14)17-4-6-20-23(12-17)29-22(9-10-35-29)26-25(20)31-15(2)32-26/h3-12H,13H2,1-2H3,(H,30,33)(H,31,32)
InChIKeySSGUSKKLPOXZBO-UHFFFAOYSA-N
MW472.57 g/mol
LogP7.65
Rot. Bonds1

About 2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole

2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole (PubChem CID 118569464) has the molecular formula C29H20N4OS and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole.

Molecular Properties

Compound Name2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole
PubChem CID118569464
Molecular FormulaC29H20N4OS
Molecular Weight472.57 g/mol
Exact Mass472.14
IUPAC Name2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole
SMILESCc1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2sccc2c2nc(C)[nH]c42)cc1CO3
InChIInChI=1S/C29H20N4OS/c1-14-30-24-8-7-21-19-5-3-16(11-18(19)13-34-28(21)27(24)33-14)17-4-6-20-23(12-17)29-22(9-10-35-29)26-25(20)31-15(2)32-26/h3-12H,13H2,1-2H3,(H,30,33)(H,31,32)
InChIKeySSGUSKKLPOXZBO-UHFFFAOYSA-N
XLogP7.65
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole?
The IUPAC name of 2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole (CID 118569464) is 2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole.
What is the SMILES notation for 2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole?
The canonical SMILES for 2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole is Cc1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2sccc2c2nc(C)[nH]c42)cc1CO3.
What is the InChIKey of 2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole?
The InChIKey is SSGUSKKLPOXZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4OS/c1-14-30-24-8-7-21-19-5-3-16(11-18(19)13-34-28(21)27(24)33-14)17-4-6-20-23(12-17)29-22(9-10-35-29)26-25(20)31-15(2)32-26/h3-12H,13H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole?
2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole has a molecular weight of 472.57 g/mol, XLogP of 7.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(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)-1,5-dihydroisochromeno[3,4-e]benzimidazole is sourced from PubChem (CID 118569464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).