(1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene

C22H32N2S2 — CID 10644016

IUPAC(1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
SMILESCCSC(CN1C[C@H](CC)[C@H]2Cc3[nH]c4ccccc4c3[C@@H]1C2)SCC
InChIInChI=1S/C22H32N2S2/c1-4-15-13-24(14-21(25-5-2)26-6-3)20-12-16(15)11-19-22(20)17-9-7-8-10-18(17)23-19/h7-10,15-16,20-21,23H,4-6,11-14H2,1-3H3/t15-,16-,20-/m0/s1
InChIKeyXYXQYHHNEYLULV-FTRWYGJKSA-N
MW388.65 g/mol
LogP5.95
Rot. Bonds7

About (1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene

(1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene (PubChem CID 10644016) has the molecular formula C22H32N2S2 and a molecular weight of 388.65 g/mol. Its IUPAC name is (1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene.

Molecular Properties

Compound Name(1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
PubChem CID10644016
Molecular FormulaC22H32N2S2
Molecular Weight388.65 g/mol
Exact Mass388.20
IUPAC Name(1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
SMILESCCSC(CN1C[C@H](CC)[C@H]2Cc3[nH]c4ccccc4c3[C@@H]1C2)SCC
InChIInChI=1S/C22H32N2S2/c1-4-15-13-24(14-21(25-5-2)26-6-3)20-12-16(15)11-19-22(20)17-9-7-8-10-18(17)23-19/h7-10,15-16,20-21,23H,4-6,11-14H2,1-3H3/t15-,16-,20-/m0/s1
InChIKeyXYXQYHHNEYLULV-FTRWYGJKSA-N
XLogP5.95
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.65
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene with MolForge

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Related Compounds

(1S,12R,13S)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 10739045
methyl (1S,12R,16S)-15-[2,2-bis(ethylsulfanyl)ethyl]-16-hydroxy-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-11-carboxylate
CID 50992537
2-ethyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 89161688
(1S,12R,13E)-15-(2,2-dimethoxyethyl)-13-ethylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one
CID 10640901
16-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene
CID 163002483
ethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate
CID 134194719
bis(9H-carbazole);propane
CID 90987002
9H-carbazole;propane-1,1-diol
CID 19846299
15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 15149417
3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
CID 78385380
2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione
CID 10250334
1-ethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 130233348

Frequently Asked Questions

What is the IUPAC name of (1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
The IUPAC name of (1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene (CID 10644016) is (1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene.
What is the SMILES notation for (1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
The canonical SMILES for (1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene is CCSC(CN1C[C@H](CC)[C@H]2Cc3[nH]c4ccccc4c3[C@@H]1C2)SCC.
What is the InChIKey of (1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
The InChIKey is XYXQYHHNEYLULV-FTRWYGJKSA-N. The full InChI is InChI=1S/C22H32N2S2/c1-4-15-13-24(14-21(25-5-2)26-6-3)20-12-16(15)11-19-22(20)17-9-7-8-10-18(17)23-19/h7-10,15-16,20-21,23H,4-6,11-14H2,1-3H3/t15-,16-,20-/m0/s1.
What are the key properties of (1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
(1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene has a molecular weight of 388.65 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,13R)-15-[2,2-bis(ethylsulfanyl)ethyl]-13-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene is sourced from PubChem (CID 10644016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).