5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine

C20H21N3O4S2 — CID 165122517

IUPAC5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine
SMILESCNCCc1ccccc1.O=Cc1cc2cc(N3CC(=O)NS3=O)c(O)cc2s1
InChIInChI=1S/C11H8N2O4S2.C9H13N/c14-5-7-1-6-2-8(9(15)3-10(6)18-7)13-4-11(16)12-19(13)17;1-10-8-7-9-5-3-2-4-6-9/h1-3,5,15H,4H2,(H,12,16);2-6,10H,7-8H2,1H3
InChIKeyOWUSBFORGCAIOS-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.38
Rot. Bonds5

About 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine

5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine (PubChem CID 165122517) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine.

Molecular Properties

Compound Name5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine
PubChem CID165122517
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine
SMILESCNCCc1ccccc1.O=Cc1cc2cc(N3CC(=O)NS3=O)c(O)cc2s1
InChIInChI=1S/C11H8N2O4S2.C9H13N/c14-5-7-1-6-2-8(9(15)3-10(6)18-7)13-4-11(16)12-19(13)17;1-10-8-7-9-5-3-2-4-6-9/h1-3,5,15H,4H2,(H,12,16);2-6,10H,7-8H2,1H3
InChIKeyOWUSBFORGCAIOS-UHFFFAOYSA-N
XLogP2.38
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine?
The IUPAC name of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine (CID 165122517) is 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine.
What is the SMILES notation for 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine?
The canonical SMILES for 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine is CNCCc1ccccc1.O=Cc1cc2cc(N3CC(=O)NS3=O)c(O)cc2s1.
What is the InChIKey of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine?
The InChIKey is OWUSBFORGCAIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4S2.C9H13N/c14-5-7-1-6-2-8(9(15)3-10(6)18-7)13-4-11(16)12-19(13)17;1-10-8-7-9-5-3-2-4-6-9/h1-3,5,15H,4H2,(H,12,16);2-6,10H,7-8H2,1H3.
What are the key properties of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine?
5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine has a molecular weight of 431.54 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine is sourced from PubChem (CID 165122517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).