(1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

C20H16N2O4S — CID 23265151

IUPAC(1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESO=C1NC(=O)[C@@H]2[C@@H]3C=C(Sc4ccccc4)[C@H]([C@H]12)[C@H]1[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]31
InChIInChI=1S/C20H16N2O4S/c23-17-11-8-6-9(27-7-4-2-1-3-5-7)12(15(11)19(25)21-17)13-10(8)14-16(13)20(26)22-18(14)24/h1-6,8,10-16H,(H,21,23,25)(H,22,24,26)/t8-,10+,11-,12+,13+,14-,15-,16+/m1/s1
InChIKeyQNFZRMRAIXJCRU-DUJMSPGTSA-N
MW380.43 g/mol
LogP0.95
Rot. Bonds2

About (1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

(1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (PubChem CID 23265151) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is (1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.

Molecular Properties

Compound Name(1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
PubChem CID23265151
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name(1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESO=C1NC(=O)[C@@H]2[C@@H]3C=C(Sc4ccccc4)[C@H]([C@H]12)[C@H]1[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]31
InChIInChI=1S/C20H16N2O4S/c23-17-11-8-6-9(27-7-4-2-1-3-5-7)12(15(11)19(25)21-17)13-10(8)14-16(13)20(26)22-18(14)24/h1-6,8,10-16H,(H,21,23,25)(H,22,24,26)/t8-,10+,11-,12+,13+,14-,15-,16+/m1/s1
InChIKeyQNFZRMRAIXJCRU-DUJMSPGTSA-N
XLogP0.95
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The IUPAC name of (1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (CID 23265151) is (1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.
What is the SMILES notation for (1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The canonical SMILES for (1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is O=C1NC(=O)[C@@H]2[C@@H]3C=C(Sc4ccccc4)[C@H]([C@H]12)[C@H]1[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]31.
What is the InChIKey of (1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The InChIKey is QNFZRMRAIXJCRU-DUJMSPGTSA-N. The full InChI is InChI=1S/C20H16N2O4S/c23-17-11-8-6-9(27-7-4-2-1-3-5-7)12(15(11)19(25)21-17)13-10(8)14-16(13)20(26)22-18(14)24/h1-6,8,10-16H,(H,21,23,25)(H,22,24,26)/t8-,10+,11-,12+,13+,14-,15-,16+/m1/s1.
What are the key properties of (1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
(1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone has a molecular weight of 380.43 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is sourced from PubChem (CID 23265151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).