(5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione

C18H22N2O4S — CID 143643331

IUPAC(5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione
SMILESO=C1NCCCCC/C=C\C2C[C@@H]2C(=O)NS(=O)(=O)c2cccc1c2
InChIInChI=1S/C18H22N2O4S/c21-17-14-8-6-9-15(11-14)25(23,24)20-18(22)16-12-13(16)7-4-2-1-3-5-10-19-17/h4,6-9,11,13,16H,1-3,5,10,12H2,(H,19,21)(H,20,22)/b7-4-/t13?,16-/m0/s1
InChIKeyWPBNAHJCQVEHTD-AGTZPTDPSA-N
MW362.45 g/mol
LogP1.99
Rot. Bonds

About (5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione

(5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione (PubChem CID 143643331) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione.

Molecular Properties

Compound Name(5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione
PubChem CID143643331
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione
SMILESO=C1NCCCCC/C=C\C2C[C@@H]2C(=O)NS(=O)(=O)c2cccc1c2
InChIInChI=1S/C18H22N2O4S/c21-17-14-8-6-9-15(11-14)25(23,24)20-18(22)16-12-13(16)7-4-2-1-3-5-10-19-17/h4,6-9,11,13,16H,1-3,5,10,12H2,(H,19,21)(H,20,22)/b7-4-/t13?,16-/m0/s1
InChIKeyWPBNAHJCQVEHTD-AGTZPTDPSA-N
XLogP1.99
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione
CID 101009266
(5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one
CID 70299655
tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one
CID 143643401
(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one
CID 70301935
(5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one
CID 70302120
3-cyclohex-2-en-1-ylazepan-2-one
CID 114620899
(10S)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163243493
2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione
CID 23394425
(11R)-6-(cyclopenten-1-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170411354
6-(2,6-dimethylphenyl)-9-(2-methylpropyl)-2,2-dioxo-2λ6-thia-3,5,9,12,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163242653
6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone
CID 101208249
5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,16,24-tetrazatetracyclo[16.3.1.13,7.110,14]tetracosa-1(21),3(24),4,6,10,12,14(23),18(22),19-nonaen-15-one
CID 170409713

Frequently Asked Questions

What is the IUPAC name of (5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione?
The IUPAC name of (5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione (CID 143643331) is (5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione.
What is the SMILES notation for (5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione?
The canonical SMILES for (5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione is O=C1NCCCCC/C=C\C2C[C@@H]2C(=O)NS(=O)(=O)c2cccc1c2.
What is the InChIKey of (5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione?
The InChIKey is WPBNAHJCQVEHTD-AGTZPTDPSA-N. The full InChI is InChI=1S/C18H22N2O4S/c21-17-14-8-6-9-15(11-14)25(23,24)20-18(22)16-12-13(16)7-4-2-1-3-5-10-19-17/h4,6-9,11,13,16H,1-3,5,10,12H2,(H,19,21)(H,20,22)/b7-4-/t13?,16-/m0/s1.
What are the key properties of (5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione?
(5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione has a molecular weight of 362.45 g/mol, XLogP of 1.99, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[15.3.1.05,7]henicosa-1(20),8,17(21),18-tetraene-4,16-dione is sourced from PubChem (CID 143643331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).