10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione

C34H16N2O4S3 — CID 144602943

IUPAC10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione
SMILESO=c1c2c(c3cc(-c4cc5c6ccsc6c(=O)n6c(=O)c7sccc7c(c4)c56)cc4c5ccsc5c(=O)n1c34)C=CCC2
InChIInChI=1S/C34H16N2O4S3/c37-31-21-4-2-1-3-17(21)22-11-15(12-23-18-5-8-41-28(18)32(38)35(31)26(22)23)16-13-24-19-6-9-42-29(19)33(39)36-27(24)25(14-16)20-7-10-43-30(20)34(36)40/h1,3,5-14H,2,4H2
InChIKeySEDSQKYWJHPTSA-UHFFFAOYSA-N
MW612.71 g/mol
LogP7.09
Rot. Bonds1

About 10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione

10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione (PubChem CID 144602943) has the molecular formula C34H16N2O4S3 and a molecular weight of 612.71 g/mol. Its IUPAC name is 10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione.

Molecular Properties

Compound Name10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione
PubChem CID144602943
Molecular FormulaC34H16N2O4S3
Molecular Weight612.71 g/mol
Exact Mass612.03
IUPAC Name10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione
SMILESO=c1c2c(c3cc(-c4cc5c6ccsc6c(=O)n6c(=O)c7sccc7c(c4)c56)cc4c5ccsc5c(=O)n1c34)C=CCC2
InChIInChI=1S/C34H16N2O4S3/c37-31-21-4-2-1-3-17(21)22-11-15(12-23-18-5-8-41-28(18)32(38)35(31)26(22)23)16-13-24-19-6-9-42-29(19)33(39)36-27(24)25(14-16)20-7-10-43-30(20)34(36)40/h1,3,5-14H,2,4H2
InChIKeySEDSQKYWJHPTSA-UHFFFAOYSA-N
XLogP7.09
TPSA77.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione with MolForge

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Related Compounds

5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14-octaen-19-one
CID 148956625
3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene
CID 129214831
12-bromo-3,4,5,6-tetrahydroquinazolino[3,2-f]phenanthridin-14-one
CID 164913516
10-[4-(8-dibenzothiophen-4-yl-3,4-dihydrocarbazol-9-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 139457346
7,8-dihydro-5H-phenanthridin-6-one
CID 118650763
6-bromo-1,2-dihydrotriphenylene
CID 144751099
3-amino-7,8-dihydrobenzo[c]chromen-6-one
CID 89367442
5-phenyl-9,10-dihydrophenanthridin-6-one
CID 153394465
17-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-17-yl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 163588909
4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile
CID 155201339
9-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene
CID 163298508
8,8,14,14-tetramethyl-5-phenyl-17-(10-phenyl-3,4-dihydroanthracen-9-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 70886167

Frequently Asked Questions

What is the IUPAC name of 10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione?
The IUPAC name of 10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione (CID 144602943) is 10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione.
What is the SMILES notation for 10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione?
The canonical SMILES for 10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione is O=c1c2c(c3cc(-c4cc5c6ccsc6c(=O)n6c(=O)c7sccc7c(c4)c56)cc4c5ccsc5c(=O)n1c34)C=CCC2.
What is the InChIKey of 10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione?
The InChIKey is SEDSQKYWJHPTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16N2O4S3/c37-31-21-4-2-1-3-17(21)22-11-15(12-23-18-5-8-41-28(18)32(38)35(31)26(22)23)16-13-24-19-6-9-42-29(19)33(39)36-27(24)25(14-16)20-7-10-43-30(20)34(36)40/h1,3,5-14H,2,4H2.
What are the key properties of 10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione?
10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione has a molecular weight of 612.71 g/mol, XLogP of 7.09, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,18-dioxo-4,16-dithia-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-3(7),5,8,10,12(19),13(17),14-heptaen-10-yl)-4-thia-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-3(7),5,8(20),9,11,13(18),14-heptaene-2,19-dione is sourced from PubChem (CID 144602943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).