(11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde

C18H23N3OS — CID 3006156

IUPAC(11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde
SMILESC=CC(C)(C)CN1Cc2c(C=O)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIInChI=1S/C18H23N3OS/c1-5-18(3,4)11-20-9-14-13(10-22)6-7-15-16(14)21(8-12(20)2)17(23)19-15/h5-7,10,12H,1,8-9,11H2,2-4H3,(H,19,23)/t12-/m0/s1
InChIKeyOHGWAZTVVGEHKB-LBPRGKRZSA-N
MW329.47 g/mol
LogP3.93
Rot. Bonds4

About (11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde

(11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde (PubChem CID 3006156) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is (11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde.

Molecular Properties

Compound Name(11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde
PubChem CID3006156
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name(11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde
SMILESC=CC(C)(C)CN1Cc2c(C=O)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIInChI=1S/C18H23N3OS/c1-5-18(3,4)11-20-9-14-13(10-22)6-7-15-16(14)21(8-12(20)2)17(23)19-15/h5-7,10,12H,1,8-9,11H2,2-4H3,(H,19,23)/t12-/m0/s1
InChIKeyOHGWAZTVVGEHKB-LBPRGKRZSA-N
XLogP3.93
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(-)-(S)-1,2,4,5,6,7-Hexahydro-5-methyl-6-(3-methyl-2-butenyl)-2-thioxoimidazol[4,51-jk][1,4]benzodiazepine-8-carboxaldehyde
CID 3000845
(11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde
CID 44583171
(-)-(S)-1,2,4,5,6,7-Hexahydro-5-methyl-6-(3-methyl-2-butenyl)-2-oxoimidazol[4,51-jk][1,4]benzodiazepine-8-carboxamide
CID 460854
(11S)-11-methyl-10-(2-methylprop-1-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide
CID 44583186
Imidazo(4,5,1-jk)(1,4)benzodiazepine-8-carboxamide, 1,2,4,5,6,7-hexahydro-5-methyl-6-(3-methyl-2-butenyl)-2-oxo-
CID 3010440
3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde
CID 135352790
1-cyclobutyl-2-sulfanylidene-3H-benzimidazole-5-carbaldehyde
CID 153522303
3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde
CID 163467158
1-ethyl-2-methylidene-3H-benzimidazole-5-carbaldehyde
CID 169879783
2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde
CID 170059245
1-(1-ethyl-2-sulfanyl-1H-1,3-benzodiazol-5-yl)butan-1-one
CID 4830551
(11S)-11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide
CID 10263936

Frequently Asked Questions

What is the IUPAC name of (11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde?
The IUPAC name of (11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde (CID 3006156) is (11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde.
What is the SMILES notation for (11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde?
The canonical SMILES for (11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde is C=CC(C)(C)CN1Cc2c(C=O)ccc3[nH]c(=S)n(c23)C[C@@H]1C.
What is the InChIKey of (11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde?
The InChIKey is OHGWAZTVVGEHKB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-5-18(3,4)11-20-9-14-13(10-22)6-7-15-16(14)21(8-12(20)2)17(23)19-15/h5-7,10,12H,1,8-9,11H2,2-4H3,(H,19,23)/t12-/m0/s1.
What are the key properties of (11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde?
(11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde has a molecular weight of 329.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde is sourced from PubChem (CID 3006156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).