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

C32H26N4O4S2 — CID 124722728

IUPAC(2S,6R,7S,9R,13R,14R)-4,11-bis(4-methylphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2[C@@H](c4cccs4)[C@@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@@H]4N2[C@@H]3c2cccs2)cc1
InChIInChI=1S/C32H26N4O4S2/c1-17-7-11-19(12-8-17)33-29(37)23-25(21-5-3-15-41-21)36-28-24(26(22-6-4-16-42-22)35(36)27(23)31(33)39)30(38)34(32(28)40)20-13-9-18(2)10-14-20/h3-16,23-28H,1-2H3/t23-,24-,25-,26+,27+,28-/m0/s1
InChIKeySOEGIFSLPAGFKR-ACWZPJHASA-N
MW594.72 g/mol
LogP4.87
Rot. Bonds4

About (2S,6R,7S,9R,13R,14R)-4,11-bis(4-methylphenyl)-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-bis(4-methylphenyl)-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 124722728) has the molecular formula C32H26N4O4S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is (2S,6R,7S,9R,13R,14R)-4,11-bis(4-methylphenyl)-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-bis(4-methylphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
PubChem CID124722728
Molecular FormulaC32H26N4O4S2
Molecular Weight594.72 g/mol
Exact Mass594.14
IUPAC Name(2S,6R,7S,9R,13R,14R)-4,11-bis(4-methylphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2[C@@H](c4cccs4)[C@@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@@H]4N2[C@@H]3c2cccs2)cc1
InChIInChI=1S/C32H26N4O4S2/c1-17-7-11-19(12-8-17)33-29(37)23-25(21-5-3-15-41-21)36-28-24(26(22-6-4-16-42-22)35(36)27(23)31(33)39)30(38)34(32(28)40)20-13-9-18(2)10-14-20/h3-16,23-28H,1-2H3/t23-,24-,25-,26+,27+,28-/m0/s1
InChIKeySOEGIFSLPAGFKR-ACWZPJHASA-N
XLogP4.87
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.72
LogP ≤ 54.87
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-bis(4-methylphenyl)-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-bis(4-methylphenyl)-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-bis(4-methylphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 124722728) is (2S,6R,7S,9R,13R,14R)-4,11-bis(4-methylphenyl)-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-bis(4-methylphenyl)-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-bis(4-methylphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2[C@@H](c4cccs4)[C@@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@@H]4N2[C@@H]3c2cccs2)cc1.
What is the InChIKey of (2S,6R,7S,9R,13R,14R)-4,11-bis(4-methylphenyl)-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 SOEGIFSLPAGFKR-ACWZPJHASA-N. The full InChI is InChI=1S/C32H26N4O4S2/c1-17-7-11-19(12-8-17)33-29(37)23-25(21-5-3-15-41-21)36-28-24(26(22-6-4-16-42-22)35(36)27(23)31(33)39)30(38)34(32(28)40)20-13-9-18(2)10-14-20/h3-16,23-28H,1-2H3/t23-,24-,25-,26+,27+,28-/m0/s1.
What are the key properties of (2S,6R,7S,9R,13R,14R)-4,11-bis(4-methylphenyl)-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-bis(4-methylphenyl)-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 594.72 g/mol, XLogP of 4.87, 4 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-bis(4-methylphenyl)-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 124722728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).