4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile

C16H8N4O2S3 — CID 71260275

IUPAC4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile
SMILESCc1cc2c3nc(C#N)c(C#N)nc3c3cc(S(C)(=O)=O)sc3c2s1
InChIInChI=1S/C16H8N4O2S3/c1-7-3-8-13-14(20-11(6-18)10(5-17)19-13)9-4-12(25(2,21)22)24-16(9)15(8)23-7/h3-4H,1-2H3
InChIKeyKNURCGDRIJJNGD-UHFFFAOYSA-N
MW384.47 g/mol
LogP3.51
Rot. Bonds1

About 4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile

4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile (PubChem CID 71260275) has the molecular formula C16H8N4O2S3 and a molecular weight of 384.47 g/mol. Its IUPAC name is 4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile.

Molecular Properties

Compound Name4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile
PubChem CID71260275
Molecular FormulaC16H8N4O2S3
Molecular Weight384.47 g/mol
Exact Mass383.98
IUPAC Name4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile
SMILESCc1cc2c3nc(C#N)c(C#N)nc3c3cc(S(C)(=O)=O)sc3c2s1
InChIInChI=1S/C16H8N4O2S3/c1-7-3-8-13-14(20-11(6-18)10(5-17)19-13)9-4-12(25(2,21)22)24-16(9)15(8)23-7/h3-4H,1-2H3
InChIKeyKNURCGDRIJJNGD-UHFFFAOYSA-N
XLogP3.51
TPSA107.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile 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-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile?
The IUPAC name of 4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile (CID 71260275) is 4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile.
What is the SMILES notation for 4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile?
The canonical SMILES for 4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile is Cc1cc2c3nc(C#N)c(C#N)nc3c3cc(S(C)(=O)=O)sc3c2s1.
What is the InChIKey of 4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile?
The InChIKey is KNURCGDRIJJNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N4O2S3/c1-7-3-8-13-14(20-11(6-18)10(5-17)19-13)9-4-12(25(2,21)22)24-16(9)15(8)23-7/h3-4H,1-2H3.
What are the key properties of 4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile?
4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile has a molecular weight of 384.47 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-methylsulfonyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene-14,15-dicarbonitrile is sourced from PubChem (CID 71260275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).