(2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

C20H18N4O4S2 — CID 124711884

IUPAC(2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESCN1C(=O)[C@@H]2[C@@H](C1=O)N1[C@@H](c3cccs3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3N1[C@@H]2c1cccs1
InChIInChI=1S/C20H18N4O4S2/c1-21-17(25)11-13(9-5-3-7-29-9)24-16-12(18(26)22(2)20(16)28)14(10-6-4-8-30-10)23(24)15(11)19(21)27/h3-8,11-16H,1-2H3/t11-,12-,13-,14+,15+,16-/m0/s1
InChIKeySPHHDFIPWOIWAC-AYYATWNNSA-N
MW442.52 g/mol
LogP1.11
Rot. Bonds2

About (2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

(2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 124711884) has the molecular formula C20H18N4O4S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

Compound Name(2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
PubChem CID124711884
Molecular FormulaC20H18N4O4S2
Molecular Weight442.52 g/mol
Exact Mass442.08
IUPAC Name(2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESCN1C(=O)[C@@H]2[C@@H](C1=O)N1[C@@H](c3cccs3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3N1[C@@H]2c1cccs1
InChIInChI=1S/C20H18N4O4S2/c1-21-17(25)11-13(9-5-3-7-29-9)24-16-12(18(26)22(2)20(16)28)14(10-6-4-8-30-10)23(24)15(11)19(21)27/h3-8,11-16H,1-2H3/t11-,12-,13-,14+,15+,16-/m0/s1
InChIKeySPHHDFIPWOIWAC-AYYATWNNSA-N
XLogP1.11
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The IUPAC name of (2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 124711884) is (2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.
What is the SMILES notation for (2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The canonical SMILES for (2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is CN1C(=O)[C@@H]2[C@@H](C1=O)N1[C@@H](c3cccs3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3N1[C@@H]2c1cccs1.
What is the InChIKey of (2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The InChIKey is SPHHDFIPWOIWAC-AYYATWNNSA-N. The full InChI is InChI=1S/C20H18N4O4S2/c1-21-17(25)11-13(9-5-3-7-29-9)24-16-12(18(26)22(2)20(16)28)14(10-6-4-8-30-10)23(24)15(11)19(21)27/h3-8,11-16H,1-2H3/t11-,12-,13-,14+,15+,16-/m0/s1.
What are the key properties of (2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
(2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 442.52 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 124711884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).