16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene

C24H13NOS2 — CID 134560400

IUPAC16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene
SMILESc1ccc2c(c1)Oc1c3c(cc4c1sc1ccccc14)Sc1ccccc1N23
InChIInChI=1S/C24H13NOS2/c1-5-11-19-14(7-1)15-13-21-22-23(24(15)28-19)26-18-10-4-2-8-16(18)25(22)17-9-3-6-12-20(17)27-21/h1-13H
InChIKeyNYOJWFGJTCOVIJ-UHFFFAOYSA-N
MW395.51 g/mol
LogP8.09
Rot. Bonds

About 16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene

16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene (PubChem CID 134560400) has the molecular formula C24H13NOS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene.

Molecular Properties

Compound Name16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene
PubChem CID134560400
Molecular FormulaC24H13NOS2
Molecular Weight395.51 g/mol
Exact Mass395.04
IUPAC Name16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene
SMILESc1ccc2c(c1)Oc1c3c(cc4c1sc1ccccc14)Sc1ccccc1N23
InChIInChI=1S/C24H13NOS2/c1-5-11-19-14(7-1)15-13-21-22-23(24(15)28-19)26-18-10-4-2-8-16(18)25(22)17-9-3-6-12-20(17)27-21/h1-13H
InChIKeyNYOJWFGJTCOVIJ-UHFFFAOYSA-N
XLogP8.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene with MolForge

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Related Compounds

10-(4-phenothiazin-10-yl-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-8-yl)phenoxazine
CID 118532545
10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
CID 129148131
14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene
CID 176762215
7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene
CID 174102374
17-(4-phenothiazin-10-ylphenyl)-7-oxa-27-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 140927455
10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine
CID 140900350
10-[3-[5-methyl-4-(3-phenoxazin-10-ylphenyl)-[1]benzothiolo[3,2-c]carbazol-6-yl]phenyl]phenoxazine
CID 139312065
30-oxa-7,32-dithia-23-azaoctacyclo[14.14.1.12,28.05,31.06,14.08,13.017,22.024,29]dotriaconta-1,3,5,8,10,12,14,16(31),17,19,21,24(29),25,27-tetradecaene
CID 164714022
14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 118443231
6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene
CID 174130102
N-(4-dibenzofuran-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]-2'-amine
CID 157148304
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole;10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9,9-dimethylacridine;10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]phenothiazine;10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]phenoxazine
CID 165079302

Frequently Asked Questions

What is the IUPAC name of 16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene?
The IUPAC name of 16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene (CID 134560400) is 16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene.
What is the SMILES notation for 16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene?
The canonical SMILES for 16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene is c1ccc2c(c1)Oc1c3c(cc4c1sc1ccccc14)Sc1ccccc1N23.
What is the InChIKey of 16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene?
The InChIKey is NYOJWFGJTCOVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13NOS2/c1-5-11-19-14(7-1)15-13-21-22-23(24(15)28-19)26-18-10-4-2-8-16(18)25(22)17-9-3-6-12-20(17)27-21/h1-13H.
What are the key properties of 16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene?
16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene has a molecular weight of 395.51 g/mol, XLogP of 8.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene is sourced from PubChem (CID 134560400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).