8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene

C30H16N6S2 — CID 118104728

IUPAC8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene
SMILESc1ccc2c(c1)sc1c2c2cccnc2n1-c1ccnc(-n2c3ncccc3c3c4ccccc4sc32)n1
InChIInChI=1S/C30H16N6S2/c1-3-11-21-17(7-1)24-19-9-5-14-31-26(19)35(28(24)37-21)23-13-16-33-30(34-23)36-27-20(10-6-15-32-27)25-18-8-2-4-12-22(18)38-29(25)36/h1-16H
InChIKeyLHOJMMGZUXCJLW-UHFFFAOYSA-N
MW524.63 g/mol
LogP7.89
Rot. Bonds2

About 8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene

8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene (PubChem CID 118104728) has the molecular formula C30H16N6S2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene.

Molecular Properties

Compound Name8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene
PubChem CID118104728
Molecular FormulaC30H16N6S2
Molecular Weight524.63 g/mol
Exact Mass524.09
IUPAC Name8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene
SMILESc1ccc2c(c1)sc1c2c2cccnc2n1-c1ccnc(-n2c3ncccc3c3c4ccccc4sc32)n1
InChIInChI=1S/C30H16N6S2/c1-3-11-21-17(7-1)24-19-9-5-14-31-26(19)35(28(24)37-21)23-13-16-33-30(34-23)36-27-20(10-6-15-32-27)25-18-8-2-4-12-22(18)38-29(25)36/h1-16H
InChIKeyLHOJMMGZUXCJLW-UHFFFAOYSA-N
XLogP7.89
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene?
The IUPAC name of 8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene (CID 118104728) is 8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene.
What is the SMILES notation for 8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene?
The canonical SMILES for 8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene is c1ccc2c(c1)sc1c2c2cccnc2n1-c1ccnc(-n2c3ncccc3c3c4ccccc4sc32)n1.
What is the InChIKey of 8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene?
The InChIKey is LHOJMMGZUXCJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N6S2/c1-3-11-21-17(7-1)24-19-9-5-14-31-26(19)35(28(24)37-21)23-13-16-33-30(34-23)36-27-20(10-6-15-32-27)25-18-8-2-4-12-22(18)38-29(25)36/h1-16H.
What are the key properties of 8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene?
8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene has a molecular weight of 524.63 g/mol, XLogP of 7.89, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)pyrimidin-4-yl]-10-thia-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene is sourced from PubChem (CID 118104728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).