Ethyl 4,5,6,7-tetrahydro-2-((3-pyridinylcarbonyl)amino)benzo(b)thiophene-3-carboxylate

HCID 701850

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Basic information

CAS: 62349-06-8
Standard SMILES: CCOC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2
InChIKey: KWJSVZXQWFVHQO-UHFFFAOYSA-N
Molecular formula: C17H18N2O3S
Average molar mass: 330.4 g/mol
Monoisotopic mass: 330.10381361

Names & identifiers

Preferred name: Ethyl 4,5,6,7-tetrahydro-2-((3-pyridinylcarbonyl)amino)benzo(b)thiophene-3-carboxylate
IUPAC: ethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Names & synonyms

62349-06-8Ethyl 4,5,6,7-tetrahydro-2-[(3-pyridinylcarbonyl)amino]benzo[b]thiophene-3-carboxylateEthyl 4,5,6,7-tetrahydro-2-((3-pyridinylcarbonyl)amino)benzo(b)thiophene-3-carboxylateRefChem:343574Ethyl 2-[(pyridine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-[(pyridin-3-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateCBMicro_006507Oprea1_047242Oprea1_063495SCHEMBL3913279DTXSID301126886SMSF0005150

Show more names

STK248071AKOS000469496CB08775ethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateBIM-0006591.P001EU-0004917SR-01000432746SR-01000432746-1

Database identifiers

CAS: 62349-06-8
PubChem CID: 701850
DTXSID: DTXSID301126886

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 96.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 23
Formal charge: 0
Complexity: 446

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