2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

C18H17N5O3S2 — CID 137397118

IUPAC2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21
InChIInChI=1S/C18H17N5O3S2/c1-22-13-8-9-27-15(13)17(24)23(2)14-10-19-18(21-16(14)22)20-11-4-6-12(7-5-11)28(3,25)26/h4-10H,1-3H3,(H,19,20,21)
InChIKeyMMRWJIRVBQUTBI-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.04
Rot. Bonds3

About 2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 137397118) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

Compound Name2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
PubChem CID137397118
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Name2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21
InChIInChI=1S/C18H17N5O3S2/c1-22-13-8-9-27-15(13)17(24)23(2)14-10-19-18(21-16(14)22)20-11-4-6-12(7-5-11)28(3,25)26/h4-10H,1-3H3,(H,19,20,21)
InChIKeyMMRWJIRVBQUTBI-UHFFFAOYSA-N
XLogP3.04
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one 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 2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The IUPAC name of 2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 137397118) is 2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.
What is the SMILES notation for 2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The canonical SMILES for 2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21.
What is the InChIKey of 2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The InChIKey is MMRWJIRVBQUTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-22-13-8-9-27-15(13)17(24)23(2)14-10-19-18(21-16(14)22)20-11-4-6-12(7-5-11)28(3,25)26/h4-10H,1-3H3,(H,19,20,21).
What are the key properties of 2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one has a molecular weight of 415.50 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 137397118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).