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

C17H21N3OS — CID 3000845

IUPAC(11S)-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde
SMILESCC(C)=CCN1Cc2c(C=O)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIInChI=1S/C17H21N3OS/c1-11(2)6-7-19-9-14-13(10-21)4-5-15-16(14)20(8-12(19)3)17(22)18-15/h4-6,10,12H,7-9H2,1-3H3,(H,18,22)/t12-/m0/s1
InChIKeyAPLAIMUMZMFTNC-LBPRGKRZSA-N
MW315.44 g/mol
LogP3.68
Rot. Bonds3

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

(11S)-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde (PubChem CID 3000845) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (11S)-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde.

Molecular Properties

Compound Name(11S)-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde
PubChem CID3000845
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(11S)-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde
SMILESCC(C)=CCN1Cc2c(C=O)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIInChI=1S/C17H21N3OS/c1-11(2)6-7-19-9-14-13(10-21)4-5-15-16(14)20(8-12(19)3)17(22)18-15/h4-6,10,12H,7-9H2,1-3H3,(H,18,22)/t12-/m0/s1
InChIKeyAPLAIMUMZMFTNC-LBPRGKRZSA-N
XLogP3.68
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of (11S)-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde?
The IUPAC name of (11S)-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde (CID 3000845) is (11S)-11-methyl-10-(3-methylbut-2-enyl)-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)-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde?
The canonical SMILES for (11S)-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde is CC(C)=CCN1Cc2c(C=O)ccc3[nH]c(=S)n(c23)C[C@@H]1C.
What is the InChIKey of (11S)-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde?
The InChIKey is APLAIMUMZMFTNC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-11(2)6-7-19-9-14-13(10-21)4-5-15-16(14)20(8-12(19)3)17(22)18-15/h4-6,10,12H,7-9H2,1-3H3,(H,18,22)/t12-/m0/s1.
What are the key properties of (11S)-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde?
(11S)-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde has a molecular weight of 315.44 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde is sourced from PubChem (CID 3000845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).