13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione

C21H18N4O3S2 — CID 3733316

IUPAC13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione
SMILESO=c1c2c(nc3n1CCCS3)Oc1nc3n(c(=O)c1C2c1ccccc1)CCCS3
InChIInChI=1S/C21H18N4O3S2/c26-18-14-13(12-6-2-1-3-7-12)15-17(23-21-25(19(15)27)9-5-11-30-21)28-16(14)22-20-24(18)8-4-10-29-20/h1-3,6-7,13H,4-5,8-11H2
InChIKeyNUYGPDCTGODHMF-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.08
Rot. Bonds1

About 13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione

13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione (PubChem CID 3733316) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione.

Molecular Properties

Compound Name13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione
PubChem CID3733316
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione
SMILESO=c1c2c(nc3n1CCCS3)Oc1nc3n(c(=O)c1C2c1ccccc1)CCCS3
InChIInChI=1S/C21H18N4O3S2/c26-18-14-13(12-6-2-1-3-7-12)15-17(23-21-25(19(15)27)9-5-11-30-21)28-16(14)22-20-24(18)8-4-10-29-20/h1-3,6-7,13H,4-5,8-11H2
InChIKeyNUYGPDCTGODHMF-UHFFFAOYSA-N
XLogP3.08
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione with MolForge

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Related Compounds

7-[(4-bromophenyl)-(6-hydroxy-8-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-6-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-8-one
CID 135406193
7-[(4-chlorophenyl)(8-hydroxy-6-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 135406221
7,7'-((4-fluorophenyl)methylene)bis(8-hydroxy-3,4-dihydropyrimido[2,1-b][1,3]thiazin-6(2H)-one)
CID 135450330
7-benzyl-8-hydroxy-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 135439007
7,7'-(phenylmethylene)bis(8-hydroxy-3,4-dihydropyrimido[2,1-b][1,3]thiazin-6(2H)-one)
CID 135427821
7-benzyl-8-(piperidin-1-yl)-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 4905027
7-benzyl-8-(dimethylamino)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 4911093
3,8-Dimethyl-5-phenyl-2-propylsulfanyl-5,6-dihydropyrido[2,3-d]pyrimidine-4,7-dione
CID 177645383
7,7'-((2-fluorophenyl)methylene)bis(8-hydroxy-3,4-dihydropyrimido[2,1-b][1,3]thiazin-6(2H)-one)
CID 135420532
7-benzyl-8-morpholin-4-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 4974237
3-(4-benzylpiperidine-1-carbonyl)-7-methyl-3,4-dihydropyrimido[2,1-b][1,3]thiazin-6(2H)-one
CID 71802264
(R)-3-[(4-benzyl-1-piperidyl)carbonyl]-6-methyl-1-thia-4a,8-diaza-2,4-dihydro-5(3H)-naphthalenone
CID 97105444

Frequently Asked Questions

What is the IUPAC name of 13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione?
The IUPAC name of 13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione (CID 3733316) is 13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione.
What is the SMILES notation for 13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione?
The canonical SMILES for 13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione is O=c1c2c(nc3n1CCCS3)Oc1nc3n(c(=O)c1C2c1ccccc1)CCCS3.
What is the InChIKey of 13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione?
The InChIKey is NUYGPDCTGODHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c26-18-14-13(12-6-2-1-3-7-12)15-17(23-21-25(19(15)27)9-5-11-30-21)28-16(14)22-20-24(18)8-4-10-29-20/h1-3,6-7,13H,4-5,8-11H2.
What are the key properties of 13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione?
13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione has a molecular weight of 438.53 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-2-oxa-6,20-dithia-4,10,16,22-tetrazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,21-tetraene-11,15-dione is sourced from PubChem (CID 3733316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).