11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde

C18H23N3O4S — CID 130181190

IUPAC11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde
SMILESCC1CCN(C2CCSCC2)C2Cn3cc(C=O)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C18H23N3O4S/c1-11-2-5-20(13-3-6-26-7-4-13)14-9-19-8-12(10-22)16(23)17(24)15(19)18(25)21(11)14/h8,10-11,13-14,24H,2-7,9H2,1H3
InChIKeyHERFPAPDIZNQCA-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.14
Rot. Bonds2

About 11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde

11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde (PubChem CID 130181190) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde.

Molecular Properties

Compound Name11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde
PubChem CID130181190
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde
SMILESCC1CCN(C2CCSCC2)C2Cn3cc(C=O)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C18H23N3O4S/c1-11-2-5-20(13-3-6-26-7-4-13)14-9-19-8-12(10-22)16(23)17(24)15(19)18(25)21(11)14/h8,10-11,13-14,24H,2-7,9H2,1H3
InChIKeyHERFPAPDIZNQCA-UHFFFAOYSA-N
XLogP1.14
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde?
The IUPAC name of 11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde (CID 130181190) is 11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde.
What is the SMILES notation for 11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde?
The canonical SMILES for 11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde is CC1CCN(C2CCSCC2)C2Cn3cc(C=O)c(=O)c(O)c3C(=O)N12.
What is the InChIKey of 11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde?
The InChIKey is HERFPAPDIZNQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-11-2-5-20(13-3-6-26-7-4-13)14-9-19-8-12(10-22)16(23)17(24)15(19)18(25)21(11)14/h8,10-11,13-14,24H,2-7,9H2,1H3.
What are the key properties of 11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde?
11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde has a molecular weight of 377.47 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde is sourced from PubChem (CID 130181190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).