6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene

C17H12N4S — CID 627670

IUPAC6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESCc1cc(C)c2c(n1)sc1c2ncn2c3ccccc3nc12
InChIInChI=1S/C17H12N4S/c1-9-7-10(2)19-17-13(9)14-15(22-17)16-20-11-5-3-4-6-12(11)21(16)8-18-14/h3-8H,1-2H3
InChIKeyDNCSRSWSQXXHND-UHFFFAOYSA-N
MW304.38 g/mol
LogP4.26
Rot. Bonds

About 6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene

6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 627670) has the molecular formula C17H12N4S and a molecular weight of 304.38 g/mol. Its IUPAC name is 6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene
PubChem CID627670
Molecular FormulaC17H12N4S
Molecular Weight304.38 g/mol
Exact Mass304.08
IUPAC Name6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESCc1cc(C)c2c(n1)sc1c2ncn2c3ccccc3nc12
InChIInChI=1S/C17H12N4S/c1-9-7-10(2)19-17-13(9)14-15(22-17)16-20-11-5-3-4-6-12(11)21(16)8-18-14/h3-8H,1-2H3
InChIKeyDNCSRSWSQXXHND-UHFFFAOYSA-N
XLogP4.26
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene 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 6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene (CID 627670) is 6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene is Cc1cc(C)c2c(n1)sc1c2ncn2c3ccccc3nc12.
What is the InChIKey of 6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene?
The InChIKey is DNCSRSWSQXXHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4S/c1-9-7-10(2)19-17-13(9)14-15(22-17)16-20-11-5-3-4-6-12(11)21(16)8-18-14/h3-8H,1-2H3.
What are the key properties of 6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene?
6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene has a molecular weight of 304.38 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 627670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).