(2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide

C21H15NO2S — CID 15048526

IUPAC(2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide
SMILESO=S1(=O)c2ncccc2[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]21
InChIInChI=1S/C21H15NO2S/c23-25(24)20-18-14-8-3-1-6-12(14)17(13-7-2-4-9-15(13)18)19(20)16-10-5-11-22-21(16)25/h1-11,17-20H/t17?,18?,19-,20+/m1/s1
InChIKeyXDZYQMZMSCDXJE-TUNPWDSISA-N
MW345.42 g/mol
LogP3.61
Rot. Bonds

About (2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide

(2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide (PubChem CID 15048526) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide.

Molecular Properties

Compound Name(2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide
PubChem CID15048526
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Name(2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide
SMILESO=S1(=O)c2ncccc2[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]21
InChIInChI=1S/C21H15NO2S/c23-25(24)20-18-14-8-3-1-6-12(14)17(13-7-2-4-9-15(13)18)19(20)16-10-5-11-22-21(16)25/h1-11,17-20H/t17?,18?,19-,20+/m1/s1
InChIKeyXDZYQMZMSCDXJE-TUNPWDSISA-N
XLogP3.61
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide with MolForge

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Related Compounds

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CID 134945623
(2R,4R,13R,15R)-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-6,8,10,17,19,21,23,25,27,29,31,33-dodecaene-3,14-dione
CID 99943945
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CID 142255505
9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide
CID 822348
(15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 830957
2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 176917315
(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene
CID 98514230
2-(4-chlorophenyl)-1,1-dioxothieno[2,3-b]pyridin-3-one
CID 592852
(15R,19R)-17-(4-chloro-2-pyridinyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1035833
5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 174393645
(4S)-1'-methyl-1,1-dioxospiro[2,4-dihydrothiopyrano[2,3-b]pyridine-3,4'-piperidine]-4-amine
CID 146477525
heptacyclo[16.6.0.02,9.03,8.010,17.011,16.019,24]tetracosa-3,5,7,11,13,15,19,21,23-nonaene
CID 101073246

Frequently Asked Questions

What is the IUPAC name of (2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide?
The IUPAC name of (2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide (CID 15048526) is (2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide.
What is the SMILES notation for (2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide?
The canonical SMILES for (2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide is O=S1(=O)c2ncccc2[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]21.
What is the InChIKey of (2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide?
The InChIKey is XDZYQMZMSCDXJE-TUNPWDSISA-N. The full InChI is InChI=1S/C21H15NO2S/c23-25(24)20-18-14-8-3-1-6-12(14)17(13-7-2-4-9-15(13)18)19(20)16-10-5-11-22-21(16)25/h1-11,17-20H/t17?,18?,19-,20+/m1/s1.
What are the key properties of (2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide?
(2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide has a molecular weight of 345.42 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-9λ6-thia-7-azahexacyclo[9.6.6.02,10.03,8.012,17.018,23]tricosa-3(8),4,6,12,14,16,18,20,22-nonaene 9,9-dioxide is sourced from PubChem (CID 15048526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).