ethyl 2-[(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Substructure search Find similar structures

Basic information

CAS: 341501-36-8
Standard SMILES: C=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)nc21
InChIKey: QSDOVWRZFORXQZ-UHFFFAOYSA-N
Molecular formula: C27H29N5O3S2
Average molar mass: 535.7 g/mol
Monoisotopic mass: 535.17118215

Names & identifiers

Preferred name: ethyl 2-[(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
IUPAC: ethyl 2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Names & synonyms

DTXSID401101156STK523922AKOS001738983AKOS022012406341501-36-8ethyl 2-[(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateST044786SR-01000521668SR-01000521668-1ETHYL 2-(2-{[5-(PROP-2-EN-1-YL)-5H-[1,2,4]TRIAZINO[5,6-B]INDOL-3-YL]SULFANYL}BUTANAMIDO)-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATEethyl 2-[2-(5-prop-2-enyl-1,2,4-triazino[5,6-b]indol-3-ylthio)butanoylamino]-4 ,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateEthyl 4,5,6,7-tetrahydro-2-[[1-oxo-2-[[5-(2-propen-1-yl)-5H-1,2,4-triazino[5,6-b]indol-3-yl]thio]butyl]amino]benzo[b]thiophene-3-carboxylate

Database identifiers

CAS: 341501-36-8
PubChem CID: 5289929
DTXSID: DTXSID401101156

Properties

Computed structural properties

XLogP: 6.5
Topological polar surface area: 153 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 10
Heavy atoms: 37
Formal charge: 0
Complexity: 834

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…