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)-4-propan-2-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

C29H22N4OS2 — CID 67681409

IUPAC12-(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)-4-propan-2-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
SMILESCc1nc2c3ccsc3c3cc(-c4cc5ccc6c(c5s4)OCc4[nH]c(C(C)C)nc4-6)ccc3c2[nH]1
InChIInChI=1S/C29H22N4OS2/c1-13(2)29-32-21-12-34-26-18(23(21)33-29)7-5-16-11-22(36-27(16)26)15-4-6-17-20(10-15)28-19(8-9-35-28)25-24(17)30-14(3)31-25/h4-11,13H,12H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyMJBBMGZGJMNRLO-UHFFFAOYSA-N
MW506.66 g/mol
LogP8.53
Rot. Bonds2

About 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)-4-propan-2-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

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)-4-propan-2-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 67681409) has the molecular formula C29H22N4OS2 and a molecular weight of 506.66 g/mol. Its IUPAC name is 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)-4-propan-2-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 Name12-(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)-4-propan-2-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 CID67681409
Molecular FormulaC29H22N4OS2
Molecular Weight506.66 g/mol
Exact Mass506.12
IUPAC Name12-(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)-4-propan-2-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
SMILESCc1nc2c3ccsc3c3cc(-c4cc5ccc6c(c5s4)OCc4[nH]c(C(C)C)nc4-6)ccc3c2[nH]1
InChIInChI=1S/C29H22N4OS2/c1-13(2)29-32-21-12-34-26-18(23(21)33-29)7-5-16-11-22(36-27(16)26)15-4-6-17-20(10-15)28-19(8-9-35-28)25-24(17)30-14(3)31-25/h4-11,13H,12H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyMJBBMGZGJMNRLO-UHFFFAOYSA-N
XLogP8.53
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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)-4-propan-2-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

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Frequently Asked Questions

What is the IUPAC name of 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)-4-propan-2-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 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)-4-propan-2-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 67681409) is 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)-4-propan-2-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 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)-4-propan-2-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 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)-4-propan-2-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 Cc1nc2c3ccsc3c3cc(-c4cc5ccc6c(c5s4)OCc4[nH]c(C(C)C)nc4-6)ccc3c2[nH]1.
What is the InChIKey of 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)-4-propan-2-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 MJBBMGZGJMNRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4OS2/c1-13(2)29-32-21-12-34-26-18(23(21)33-29)7-5-16-11-22(36-27(16)26)15-4-6-17-20(10-15)28-19(8-9-35-28)25-24(17)30-14(3)31-25/h4-11,13H,12H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 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)-4-propan-2-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?
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)-4-propan-2-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 506.66 g/mol, XLogP of 8.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-4-propan-2-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 67681409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).